Search results for: furan compounds

Authors: Reenu Yadav, Vidhi Guha, Udit N. Soni, Jay Ram Patel

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Chewing gums are mobile novel drug delivery systems, with a potential for administering drugs either for local action or for systemic absorption via the buccal route. An antimicrobial chewing gum delivery system of the methanolic extracts of Beatea monosperma (barks and twigs), Cordia obliqua (leaves and seeds) and Cuminun cyminum (seeds) against periodontal diseases caused by some oral pathogens, was designed and characterized on various parameters.The results of the study support the traditional application of the plants and suggest, plant extracts possess compounds with antimicrobial properties that can be used as potential antimicrobial agents and gums can be a good carrier of herbal extracts. Developed formulation will cure/protect from various periodontal diseases. Further development and evaluations chewing gums including the isolated compounds on the commercial scale and their clinical and toxicological studies are the future challenges.

Keywords: periodontal diseases, herbal chewing gum, herbal extracts, novel drug delivery systems

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Authors: Nompumelelo P. Mathebula, Roger A. Sheldon, Daniel P. Pienaar, Moira L. Bode

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The preparation of enantiopure Morita-Baylis-Hillman (MBH) adducts remains a challenge in organic chemistry. MBH adducts are highly functionalised compounds which act as key intermediates in the preparation of compounds of medicinal importance. MBH adducts are prepared in racemic form by reacting various aldehydes and activated alkenes in the presence of DABCO. Enantiopure MBH adducts can be obtained by employing Enzymatic kinetic resolution (EKR). This technique has been successfully demonstrated in our group, amongst others, using lipases in either hydrolysis or transesterification reactions. As these methods only allow 50% of each enantiomer to be obtained, our interest grew in exploring other enzymatic methods for the synthesis of enantiopure MBH adducts where, theoretically, 100% of the desired enantiomer could be obtained.Dehydrogenase enzymes can be employed on prochiral substrates to obtain optically pure compounds by reducing carbon-carbon double bonds or carbonyl groups of ketones. Ketoreductases have been used historically to obtain enantiopure secondary alcohols on an industrial scale. Ketoreductases are NAD(P)H-dependent enzymes and thus require nicotinamide as a cofactor. This project focuses on employing ketoreductase enzymes to selectively reduce ketones derived from Morita-Baylis-Hillman (MBH) adducts in order to obtain these adducts in enantiopure form.Results obtained from this study will be reported. Good enantioselectivity was observed using a range of different ketoreductases, however, reactions were complicated by the formation of an unexpected by-product, which was characterised employing single crystal x-ray crystallography techniques. Methods to minimise by-product formation are currently being investigated.

Keywords: ketoreductase, morita-baylis-hillman, selective reduction, x-ray crystallography

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Authors: M. Nita-Lazar, E. Manea, C. Bumbac, A. Banciu, C. Stoica

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The population and economic growth have generated a significant new number of pollutant compounds which have to be degraded before reaching the environment. The wastewater treatment plants (WWTPs) have been the last barrier between the domestic and/or industrial wastewaters and the environment. At present, the conventional WWTPs have very high operational costs, most of them linked to the aeration process (60-65% from total energy costs related to wastewater treatment). In addition, they have had a low efficiency in pollutants removal such as pharmaceutical and other resilient anthropogenic compounds. In our study, we have been focused on new wastewater treatment strategies to enhance the efficiency of pollutants removal and decrease the wastewater treatment operational costs. The usage of mixed microalgae-bacteria granules technology generated high efficiency and low costs by a better harvesting and less expensive aeration. The intertrophic relationships between microalgae and bacteria have been characterized by the structure of the population community to their metabolic relationships. The results, obtained by microscopic studies, showed well-organized and stratified microalgae-bacteria granules where bacteria have been enveloped in the microalgal structures. Moreover, their population community structure has been modulated as well as their nitrification, denitrification processes (analysis based on qPCR genes expression) by the type of the pollutant compounds and amounts. In conclusion, the understanding and modulation of intertrophic relationships between microalgae and bacteria could be an economical and technological viable alternative to the conventional wastewater treatment. Acknowledgements: This research was supported by grant PN-III-P4-ID-PCE-2016-0865 from the Romanian National Authority for Scientific Research and Innovation CNCS/CCCDI-UEFISCDI.

Keywords: activated sludge, bacteria, granules, microalgae

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Authors: Esra Öztürk, Erkul Karacaoglu

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Pyrochlores, having compounds of the general formula, A2B2O7 (A and B are metals/rare earths) are important class of materials thanks to having technological applications like in luminescence, ionic conductivity, nuclear waste immobilization etc. The rare earths included pyrochlore compounds have also potential photoluminescence characteristics. In this context, Er3+-activated Lu2Ti2O7 pyrochlore was chosen and synthesized through a high-temperature solid-state reaction route that was sintered under the open atmosphere in this study. The optimal reaction conditions to obtain expected single phase system, the thermal analysis (DTA/TG) were carried out. The X-ray powder diffraction (XRD) was used to determine phase properties of the sample. The photoluminescence (PL) results were done to obtain excitation, emission and decay time properties by a PL spectrometer under room temperature. According to the PL, there are excitation bands at 352 nm, 388 nm, 423 nm and 453 nm that are due to 4I15/2 → 2G7/2, 4I15/2 → 4G11/2 and 4I15/2 → 4F5/2 transitions of Er3+ ions, respectively. The emission bands are placed at 582 nm, 677 nm and 762 nm that are associated with 2H11/2, 4S3/2 → 4I15/2, 4F9/2 → 4I15/2, 4I9/2 → 4I15/2 transitions of Er3+ ions, respectively.

Keywords: Er3+, Lu2Ti2O7, photoluminescence, pyrochlore, rare-earths

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Authors: Meral Tuncbilek, Duygu Sac, Irem Durmaz, Rengul Cetin Atalay

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Nucleoside analogs are a pharmacologically diverse family that includes cytotoxic compounds, antiviral agents, and immunosuppressive molecules. Purine nucleoside derivatives such as fludarabine, cladribine, and pentostatin are significant drugs used in chemotherapy for the treatment of solid tumors and hematological malignancies. In this study, we synthesized novel purine ribonucleoside analogs containing a 4-(4-substituted phenylsulfonyl) piperazine in the substituent at N6- and O-substituted sulfonyl group at 5’-position as putative cytotoxic agents. The newly obtained compounds were then characterized for their cytotoxicity in human cancer cell lines. The 5’, 6-disubstituted 9-(β-D-ribofuranosyl)purine derivatives (44-67) were readily obtained from commercially available inosine in seven steps in very cost effective synthesis approach. The newly synthesized compounds were first evaluated for their anti-tumor activities against human liver (Huh7), colon (HCT116) and breast (MCF7) carcinoma cell lines. The IC50 values were in micromolar concentrations with 5’, 6-disubstituted purine nucleoside derivatives. Time-dependent IC50 values for each molecule were also calculated in comparison with known cytotoxic agents Camptothecin (CPT), 5-Fluorouracil (5-FU), Cladribine, Pentostatine and Fludarabine. N6-(4-trifluoromethyl phenyl) / N6-(4-bromophenyl) and 5’-O-(4-methoxybenzene sulfonyl) / 5’-O-(benzenesulfonyl) derivatives 54, 64 displayed the best cytotoxic activity with IC50 values of 8.8, 7 µM against MCF7 cell line. The N6-(4-methylphenyl) analog 50 was also very active (IC50= 10.7 μM) against HCT116 cell line. Furthermore, compound 64 had a better cytotoxic activity than the known cell growth inhibitors 5-FU and Fludarabine on Huh7 (1.5 vs 30.7, 29.9 μM for 5-FU and Fludarabine).

Keywords: cytotoxic activity, Huh7, HCT116, MCF7, nucleoside, synthesis

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Authors: Nilgün Öztürk, Hakan Sabahtin Ali, Hülya Tuba Kıyan

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The genus Chenopodium belongs to Amaranthaceae, is represented by approximately 250 species in the world and 15 species and three subspecies in Turkey. Chenopodium species are traditionally used to treat chest and abdominal pain, shortness of breath, cough and neurological disorders. Chenopodium quinoa Willd. (Quinoa) is native to Andes region of South America (especially Peru and Bolivia) and cultivated in many countries include also Turkey in the world nowadays. The seeds of quinoa are rich in protein, and the phytochemical composition consists of antioxidant substances such as polyphenolic compounds, flavonoids, vitamins, and minerals; anticancer and neuroprotective compounds such as tocotrienols; anti-inflammatory compounds such as carotenoids and anthocyanins and also saponins and starch. Food products of quinoa such as quinoa cereal bar, pasta and cornflakes are used in the diet made during many disorders like obesity, cardiovascular disorder, hypertension and Celiac disease. Also quinoa seems to have antimicrobial, anti-inflammatory and cholesterol-lowering properties because of its bioactive compounds. In this present study, the aqueous ethanolic extracts of the seeds of three different coloured genotypes of quinoa were investigated for their antioxidant activities using 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity, ferrous ion-chelating effect, ferric-reducing antioxidant power, ABTS radical cation decolorization assays and total phenolic contents using Folin-Ciocalteu assay. Among the three genotypes of quinoa; the aqueous ethanolic extract of the red genotype had the highest total phenolic content (83.54 ± 2.12 mg gallic acid/100 g extract) whereas the extract of the white genotype had the lowest total phenolic content (70.66 ± 0.25 mg gallic acid/100 g). According to the antioxidant activity results; the extracts showed moderate reducing power effect whereas weak ABTS radical cation decolorization and ferrous ion-chelating effect and also too weak DPPH radical scavenging activity when compared to the positive standards.

Keywords: amaranthaceae, antioxidant activity, Chenopodium quinoa willd., total phenolic content

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Authors: Omoruyi Gold Idemudia, Alexander P. Sadimenko

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The synthesis of N-heterocycles with novel properties, having broad spectrum biological activities that may become alternative medicinal drugs, have been attracting a lot of research attention due to the emergence of medicinal drug’s limitations such as disease resistance and their toxicity effects among others. Acylpyrazolones have been employed as pharmaceuticals as well as analytical reagent and their application as coordination complexes with transition metal ions have been well established. By way of a condensation reaction with amines acylpyrazolone ketones form a more chelating and superior group of compounds known as azomethines. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one was reacted with phenylhydrazine to get a new phenylhydrazone which was further reacted with aqueous solutions of palladium and platinum salts, in an effort towards the discovery of transition metal based synthetic drugs. The compounds were characterized by means of analytical, spectroscopic, thermogravimetric analysis TGA, as well as x-ray crystallography. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one phenylhydrazone crystallizes in a triclinic crystal system with a P-1 (No. 2) space group based on x-ray crystallography. The bidentate ON ligand formed a square planar geometry on coordinating with metal ions based on FTIR, electronic and NMR spectra as well as magnetic moments. Reported compounds showed antibacterial activities against the nominated bacterial isolates using the disc diffusion technique at 20 mg/ml in triplicates. The metal complexes exhibited a better antibacterial activity with platinum complex having an MIC value of 0.63 mg/ml. Similarly, ligand and complexes also showed antioxidant scavenging properties against 2, 2-diphenyl-1-picrylhydrazyl DPPH radical at 0.5mg/ml relative to ascorbic acid (standard drug).

Keywords: acylpyrazolone, antibacterial studies, metal complexes, phenylhydrazone, spectroscopy

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Authors: Mohammed Sabbah, Asmaa Al-Asmar, Doaa Abu-Hani, Fuad Al-Rimawi

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Plant extracts are an increasingly popular natural product with a wide range of potential applications in food, industrial, and health care industries. They are rich in polyphenolic compounds and flavonoids, which have been demonstrated to possess a variety of beneficial properties, including antimicrobial and antioxidant activity. Plant extracts have been found to possess antimicrobial activity against a variety of foodborne pathogens and can be used as a natural preservative to extend the shelf life of food products. They have also strong antioxidant activity, which can reduce the formation of free radicals and oxidation of food components. Recently there is an increase interest in bio-based polymers to be used as innovative “bioplastics” for industrial exploitation e.g. packaging materials for food products. Additionally, incorporation of active compounds (e.g. antioxidants and antimicrobials) in bio-polymer materials is of particular interest since such active polymers can be used as active packaging materials (with antimicrobial and antioxidant activity). In this work, different plant extracts have been characterized for their phenolic compounds, flavonoids content, antioxidant activity (both as free radical scavenging ability and reducing ability), and antimicrobial activity against gram positive and negative bacteria (Escherichia coli; Staphylococcus aureus, and Pseudomonas aeruginosa) as well as antifungal activities (against yeast, mold and Botrytis cinera/a plant pathogen). Results showed that many extracts are rich with polyphenolic compounds and flavonoids and have strong antioxidant activities, and rich with phytochemicals (e.g. rutin, quercetin, oleuropein, tyrosol and hydroxytyrosol). Some extracts showed antibacterial activity against both gram positive and negative bacteria as well as antifungal activities and can work, therefore, as preservatives for food or pharmaceutical industries. As an application, two extracts were used as additive to pectin-based packaging film, and results showed that the addition of these extracts significantly improve their functionality as antimicrobial and antioxidant activity. These biomaterials, therefore can be used in food packaging materials to extend the shelf life of food products.

Keywords: plant extracts, antioxidants, flavonoids, bioplastic, edible biofilm, packaging materials

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Authors: Velvizhi Dharmalingam, Rajalaksmi Ramalingam, Rekha Prabhu, Ilavarasan Raju

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Background: The use of herbal products for various therapeutic regimens has increased tremendously in the developing countries. Elaeocarpus ganitrus(Rudraksha) is a broad-leaved tree, belonging to the family Elaeocarpaceae found in tropical and subtropical areas. It is popular in an indigenous system of medicine like Ayurveda, Siddha, and Unani. According to Ayurvedic medicine, Rudraksha is used in the managing of blood pressure, asthma, mental disorders, diabetes, gynaecological disorders, neurological disorders such as epilepsy and liver diseases. Objectives: The present study aimed to study the physicochemical parameters of Elaeocarpus ganitrus(fruits) and identify the phenolic compounds (gallic acid, ellagic acid, and chebulinic acid). To estimate the microbial load and the antibacterial activity of extract of Elaeocarpus ganitrus for selective pathogens. Methodology: The dried powdered fruit of Elaeocarpus ganitrus was performed the physicochemical parameters (such as Loss on drying, Alcohol soluble extractive, Water soluble extractive, Total ash and Acid insoluble ash) and pH was measured. The dried coarse powdered fruit of Elaeocarpus ganitrus was extracted successively with hexane, chloroform, ethylacetate and aqueous alcohol by cold percolation method. Identification of phenolic compounds (gallic acid, ellagic acid, chebulinic acid) was done by HPTLC method and confirmed by co-TLC using different solvent system.The successive extracts of Elaeocarpus ganitrus and standards (like gallic acid, ellagic acid, and chebulinic acid) was approximately weighed and made up with alcohol. HPTLC (CAMAG) analysis was performed on a TLC over silica gel 60F254 precoated aluminium plate, layer thickness 0.2 mm (E.Merck, Germany) by using ATS4, Visualizer and Scanner with wavelength at 254 nm, 366 nm and derivatized with different reagents. The microbial load such as total bacterial count, total fungal count, Enterobacteria, Escherichia coli, Salmonella species, Staphylococcus aureus and Pseudomonas aeruginosa by serial dilution method and antibacterial activity of was measured by Kirby bauer method for selective pathogens. Results: The physicochemical parameter of Elaeocarpus ganitrus was studied for standardization of crude drug. Among all the successive extracts were identified with phenolic compounds and Elaeocarpus ganitrus extract having potent antibacterial activity against gram-positive and gram-negative bacteria.

Keywords: antimicrobial activity, Elaeocarpus ganitrus, HPTLC, phenolic compounds

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Authors: P. Acosta-Santamaría, A. Ibatá-Soto, A. López-Vásquez

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Organic compounds in wastewaters coming from textile and pharmaceutical industry generated multiple harmful effects on the environment and the human health. One of them is the methyl orange (MeO), an azoic dye considered to be a recalcitrant compound. The heterogeneous photocatalysis emerges as an alternative for treating this type of hazardous compounds, through the generation of OH radicals using radiation and a semiconductor oxide. According to the author’s knowledge, catalysts such as TiO₂ doped with metals show high efficiency in degrading MeO; however, this presents economic limitations on industrial scale. Black sand can be considered as a naturally doped catalyst because in its structure is common to find compounds such as titanium, iron and aluminum oxides, also elements such as zircon, cadmium, manganese, etc. This study reports the photocatalytic activity of the mineral black sand used as semiconductor in the discoloration of MeO by oxidation and reduction photocatalytic techniques. For this, magnetic composites from the mineral were prepared (RM, M1, M2 and NM) and their activity were tested through MeO discoloration while TiO₂ was used as reference. For the fractions, chemical, morphological and structural characterizations were performed using Scanning Electron Microscopy with Energy Dispersive X-Ray (SEM-EDX), X-Ray Diffraction (XRD) and X-Ray Fluorescence (XRF) analysis. M2 fraction showed higher MeO discoloration (93%) in oxidation conditions at pH 2 and it could be due to the presence of ferric oxides. However, the best result to reduction process was using M1 fraction (20%) at pH 2, which contains a higher titanium percentage. In the first process, hydrogen peroxide (H₂O₂) was used as electron donor agent. According to the results, black sand mineral can be used as natural semiconductor in photocatalytic process. It could be considered as a photocatalyst precursor in such processes, due to its low cost and easy access.

Keywords: black sand mineral, methyl orange, oxidation, photocatalysis, reduction

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Authors: Ahlam Ali, Katrina Lappin, Jaine Blayney, Ken Mills

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Leukaemia is the most frequently (30%) occurring type of paediatric cancer. Of these, approximately 80% are acute lymphoblastic leukaemia (ALL) with acute myeloid leukaemia (AML) cases making up the remaining 20% alongside other leukaemias. Unfortunately, children with AML do not have promising prognosis with only 60% surviving 5 years or longer. It has been highlighted recently the need for age-specific therapies for AML patients, with paediatric AML cases having a different mutational landscape compared with AML diagnosed in adult patients. Drug Repurposing is a recognized strategy in drug discovery and development where an already approved drug is used for diseases other than originally indicated. We aim to identify novel combination therapies with the promise of providing alternative more effective and less toxic induction therapy options. Our in-silico analysis highlighted ‘cell death and survival’ as an aberrant, potentially targetable pathway in paediatric AML patients. On this basis, 83 apoptotic inducing compounds were screened. A preliminary single agent screen was also performed to eliminate potentially toxic chemicals, then drugs were constructed into a pooled library with 10 drugs per well over 160 wells, with 45 possible pairs and 120 triples in each well. Seven cell lines were used during this study to represent the clonality of AML in paediatric patients (Kasumi-1, CMK, CMS, MV11-14, PL21, THP1, MOLM-13). Cytotoxicity was assessed up to 72 hours using CellTox™ Green reagent. Fluorescence readings were normalized to a DMSO control. Z-Score was assigned to each well based on the mean and standard deviation of all the data. Combinations with a Z-Score <2 were eliminated and the remaining wells were taken forward for further analysis. A well was considered ‘successful’ if each drug individually demonstrated a Z-Score <2, while the combination exhibited a Z-Score >2. Each of the ten compounds in one well (155) had minimal or no effect as single agents on cell viability however, a combination of two or more of the compounds resulted in a substantial increase in cell death, therefore the ten compounds were de-convoluted to identify a possible synergistic pair/triple combinations. The screen identified two possible ‘novel’ drug pairing, with BCL2 inhibitor ABT-737, combined with either a CDK inhibitor Purvalanol A, or AKT/ PI3K inhibitor LY294002. (ABT-737- 100 nM+ Purvalanol A- 1 µM) (ABT-737- 100 nM+ LY294002- 2 µM). Three possible triple combinations were identified (LY2409881+Akti-1/2+Purvalanol A, SU9516+Akti-1/2+Purvalanol A, and ABT-737+LY2409881+Purvalanol A), which will be taken forward for examining their efficacy at varying concentrations and dosing schedules, across multiple paediatric AML cell lines for optimisation of maximum synergy. We believe that our combination screening approach has potential for future use with a larger cohort of drugs including FDA approved compounds and patient material.

Keywords: AML, drug repurposing, ABT-737, apoptosis

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Authors: K. Mohammed, M. Agarwal, J. Mewman, Y. Ren

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An optimum technic has been developed for extracting volatile organic compounds which contribute to the aroma of lime fruit (Citrus aurantifolia). The volatile organic compounds of healthy and infested lime fruit with California red scale Aonidiella aurantii were characterized using headspace solid phase microextraction (HS-SPME) combined with gas chromatography (GC) coupled flame ionization detection (FID) and gas chromatography with mass spectrometry (GC-MS) as a very simple, efficient and nondestructive extraction method. A three-phase 50/30 μm PDV/DVB/CAR fibre was used for the extraction process. The optimal sealing and fibre exposure time for volatiles reaching equilibrium from whole lime fruit in the headspace of the chamber was 16 and 4 hours respectively. 5 min was selected as desorption time of the three-phase fibre. Herbivorous activity induces indirect plant defenses, as the emission of herbivorous-induced plant volatiles (HIPVs), which could be used by natural enemies for host location. GC-MS analysis showed qualitative differences among volatiles emitted by infested and healthy lime fruit. The GC-MS analysis allowed the initial identification of 18 compounds, with similarities higher than 85%, in accordance with the NIST mass spectral library. One of these were increased by A. aurantii infestation, D-limonene, and three were decreased, Undecane, α-Farnesene and 7-epi-α-selinene. From an applied point of view, the application of the above-mentioned VOCs may help boost the efficiency of biocontrol programs and natural enemies’ production techniques.

Keywords: lime fruit, Citrus aurantifolia, California red scale, Aonidiella aurantii, VOCs, HS-SPME/GC-FID-MS

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Authors: Caroline M. Spagnol, Vera L. B. Isaac, Marcos A. Corrêa, Hérida R. N. Salgado

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Phenolic compounds are abundant in the Brazilian plant kingdom and they are part of a large and complex group of organic substances. Cinnamic acids are part of this group of organic compounds, and caffeic acid (CA) is one of its representatives. Antioxidants are compounds which act as free radical scavengers and, in other cases, such as metal chelators, both in the initiation stage and the propagation of oxidative process. The tyrosinase, polyphenol oxidase, is an enzyme that acts at various stages of melanin biosynthesis within the melanocytes and is considered a key molecule in this process. Some phenolic compounds exhibit inhibitory effects on melanogenesis by inhibiting the tyrosinase enzymatic activity and therefore has been the subject of studies. However, few studies have reported the effectiveness of these products and their safety. Objectives: To assess the inhibitory activity of tyrosinase, the antioxidant activity of CA and its cytotoxic potential. The method to evaluate the inhibitory activity of tyrosinase aims to assess the reduction transformation of L-dopa into dopaquinone reactions catalyzed by the enzyme. For evaluating the antioxidant activity was used the analytical methodology of DPPH radical inhibition. The cytotoxicity evaluation was carried out using the MTT method (3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide), a colorimetric assay which determines the amount of insoluble violet crystals formed by the reduction of MTT in the mitochondria of living cells. Based on the results obtained during the study, CA has low activity as a depigmenting agent. However, it is a more potent antioxidant than ascorbic acid (AA), since a lower amount of CA is sufficient to inhibit 50% of DPPH radical. The results are promising since CA concentration that promoted 50% toxicity in HepG2 cells (IC50=781.8 μg/mL) is approximately 330 to 400 times greater than the concentration required to inhibit 50% of DPPH (IC50 DPPH= 2.39 μg/mL) and ABTS (IC50 ABTS= 1.96 μg/mL) radicals scavenging activity, respectively. The maximum concentration of caffeic acid tested (1140 mg /mL) did not reach 50% of cell death in HaCat cells. Thus, it was concluded that the caffeic acid does not cause toxicity in HepG2 and HaCat cells in the concentrations required to promote antioxidant activity in vitro, and it can be applied in topical products.

Keywords: caffeic acid, antioxidant, cytotoxicity, cosmetic

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Authors: Douglas N. Simões, Michele Pittol, Vanda F. Ribeiro, Daiane Tomacheski, Ruth M. C. Santana

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The increasing demand of thermoplastic elastomers is related to the wide range of applications, such as automotive, footwear, wire and cable industries, adhesives and medical devices, cell phones, sporting goods, toys and others. These materials are susceptible to microbial attack. Moisture and organic matter present in some areas (such as shower area and sink), provide favorable conditions for microbial proliferation, which contributes to the spread of diseases and reduces the product life cycle. Compounds based on SEBS copolymers, poly(styrene-b-(ethylene-co-butylene)-b-styrene, are a class of thermoplastic elastomers (TPE), fully recyclable and largely used in domestic appliances like bath mats and tooth brushes (soft touch). Zinc oxide and zinc ions loaded in personal and home care products have become common in the last years due to its biocidal effect. In that sense, the aim of this study was to evaluate the effect of zinc as antimicrobial agent in compounds based on SEBS/polypropylene/oil/ calcite for use as refrigerator seals (gaskets), bath mats and sink squeegee. Two zinc oxides from different suppliers (ZnO-Pe and ZnO-WR) and one masterbatch of zinc ions (M-Zn-ion) were used in proportions of 0%, 1%, 3% and 5%. The compounds were prepared using a co-rotating double screw extruder (L/D ratio of 40/1 and 16 mm screw diameter). The extrusion parameters were kept constant for all materials. Tests specimens were prepared using the injection molding machine. A compound with no antimicrobial additive (standard) was also tested. Compounds were characterized by physical (density), mechanical (hardness and tensile properties) and rheological properties (melt flow rate - MFR). The Japan Industrial Standard (JIS) Z 2801:2010 was applied to evaluate antibacterial properties against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli). The Brazilian Association of Technical Standards (ABNT) NBR 15275:2014 were used to evaluate antifungal properties against Aspergillus niger (A. niger), Aureobasidium pullulans (A. pullulans), Candida albicans (C. albicans), and Penicillium chrysogenum (P. chrysogenum). The microbiological assay showed a reduction over 42% in E. coli and over 49% in S. aureus population. The tests with fungi showed inconclusive results because the sample without zinc also demonstrated an inhibition of fungal development when tested against A. pullulans, C. albicans and P. chrysogenum. In addition, the zinc loaded samples showed worse results than the standard sample when tested against A. niger. The zinc addition did not show significant variation in mechanical properties. However, the density values increased with the rise in ZnO additives concentration, and had a little decrease in M-Zn-ion samples. Also, there were differences in the MFR results in all compounds compared to the standard.

Keywords: antimicrobial, home device, SEBS, zinc

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Authors: Nora Laref, Bettache Guessas

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Preservation of foods mainly depends on delaying or inhibiting the growth of spoilage microorganisms, and antifungal activity of lactic acid bacteria is one of the technological properties researched. The antifungal activity was screened with overlay method of six strains of lactic acid bacteria (Lactobacillus plantarum LB54, LB52, LB51, LB20, LB24 Lactobacillus farciminis LB53) isolated from silage, camel milk and carrot against Aspergillus sp. Lactobacillus plantarum and farciminis inhibit spore germination and mycelia growth of Aspergillus sp., the production of antifungal compounds by these strains was detectable after 4h of incubation at 30°C and show total inhibition after 24h in liquid media, but in solid media showed a good inhibition after 96h of incubation, these compounds cause malformations in the thalle, conidiophore and conidia. These strains could be used as agents of biopreservation since have the ability to retard Aspergillus sp., growth in apricot juice with and without sugar conserved in refrigerator but not in bread.

Keywords: lactobacillus, antifungal substances, aspergillus, biopreservation

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Authors: Zlatina Genisheva, Pedro Ferreira-Santos, Margarida Soares, Cândida Vilarinho, Joana Carvalho

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The wine industry produces significant quantities of waste, much of which remains underutilized as a potential raw material. Typically, this waste is either discarded in the fields or incinerated, leading to environmental concerns. By-products of wine production, like lees and grape pomace, are readily available at relatively low costs and hold promise as raw materials for biochemical conversion into valuable products. Reusing these waste materials is crucial, not only for reducing environmental impact but also for enhancing profitability. The Vinhos Verdes demarcated region, the largest wine-producing area in Portugal, has remained relatively stagnant over time. This project aims to offer an alternative income source for producers in the region while also expanding the limited existing research on this area. The main objective of this project is the study of the sustainable valorization of grape pomace and lees from the production of DOC Vinho Verde. Extraction tests were performed to obtain high-value compounds, targeting phenolic compounds from grape pomace and protein-rich extracts from lees. An environmentally friendly technique, microwave extraction, was used for this process. This method is not only efficient but also aligns with the principles of green chemistry, reducing the use of harmful solvents and minimizing energy consumption. The findings from this study have the potential to open new revenue streams for the region’s wine producers while promoting environmental sustainability. The optimal conditions for extracting proteins from lees involve the use of NaOH at 150ºC. Regardless of the solvent employed, the ideal temperature for obtaining extracts rich in polyphenol compounds and exhibiting strong antioxidant activity is also 150ºC. For grape pomace, extracts with a high concentration of polyphenols and significant antioxidant properties were obtained at 210ºC. However, the highest total tannin concentrations were achieved at 150ºC, while the maximum total flavonoid content was obtained at 170ºC.

Keywords: antioxidants, circular economy, polyphenol compounds, waste valorization

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Authors: Josline Salib, Sayed El-Toumy, Abeer Salama, Enayat Omara, Emad Hassan

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Diabetic nephropathy is an important cause of morbidity and mortality and is now among the most common causes of end-stage renal failure (ESRF) in developed countries. Thus, the aim of the present study was to investigate the phenolic compounds content of Cichorium intybus aerial parts extracts as well as the therapeutic effects on diabetic nephropathy, oxidative stress, and anti-inflammatory by characterizing biochemical, histopathological changes and immunohistochemistry in an experimental diabetic rat model as compared with Amaryl. Ten known compounds of flavonoids, coumarins and phenolic acid derivatives were isolated from the C. intybus aqueous methanolic extract. Structures of the isolated compounds were established by chromatography, UV and 1D⁄2D 1H⁄ 13C spectroscopy. The aqueous methanol extract of C. intybus aerial parts was administered to Streptozotocin diabetes rats at doses (100 and 200 mg/kg) for 21 days. After treatment, blood glucose, serum insulin, urea, creatinine, and TNF-α were evaluated. Enzymatic scavengers including catalase (CAT), glutathione (GSH), malondialdehyde (MDA) and nitric oxide (NO) were determined to evaluate the oxidative status in the renal tissue. Diabetic rats treated with C. intybus extract showed a dose-dependent reduction of fasting blood glucose and kidney antioxidant status in comparison to the diabetic control group. The extract was able to enhance the antioxidant defenses of the kidney by increasing the reduced GSH and CAT content and decreasing MDA content in addition to significantly decreasing kidney nitric oxide content compared to diabetic control rats. Furthermore, the histopathological findings in C. intybus extract administered rats were observed at markedly lesser extent than the diabetic control group. Also, inducible nitric oxide synthase (iNOS) levels were decreased significantly after the administration of high-dose C. intybus extract in diabetic rats. Showing significant antihyperglycemic and antioxidant properties of C. intybus aerial parts extract, which is attributed to its polyphenolic content, may offer a potential source for the treatment of diabetes.

Keywords: antioxidant activity, anti-diabetic nephropathy, cichorium intybus aerial parts, phenolic compounds

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Authors: Rizwan H. Khan, Saima Nusrat

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Despite the fact that amyloid associated neurodegenerative diseases and non-neuropathic systemic amyloidosis have allured the research endeavors, as no curative drugs have been proclaimed up till now except for symptomatic cure. Therapeutic compounds which can diminish or disaggregate such toxic oligomers and fibrillar species have been examined and more are on its way. In the present study, we had reported an extensive biophysical, microscopic and computational study, revealing that L-3, 4-dihydroxyphenylalanine (L-Dopa) possess undeniable potency to inhibit heat induced human lysozyme (HL) amyloid fibrillation and also retain the fibril disaggregating potential. L-Dopa interferes in the amyloid fibrillogenesis process by interacting hydrophobically and also by forming hydrogen bonds with the amino acid residues found in amyloid fibril forming prone region of HL as elucidated by molecular docking results. L-Dopa also disaggregates the mature amyloid fibrils into some unorganised species. Thus, L-Dopa and related compounds can work as a promising inhibitor for the therapeutic advancement prospective against systemic amyloidosis.

Keywords: amyloids, disaggregation, human lysozyme, molecular docking

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Authors: C. Busuioc, S. I. Jinga, E. Pavel

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The continuous need of more non-volatile memories with a higher storage capacity, smaller dimensions and weight, as well as lower costs, has led to the exploration of optical lithography on active media, as well as patterned magnetic composites. In this context, optical lithography is a technique that can provide a significant decrease of the information bit size to the nanometric scale. However, there are some restrictions that arise from the need of breaking the optical diffraction limit. Major achievements have been obtained by employing a vitoceramic material as active medium and a laser beam operated at low power for the direct writing procedure. Thus, optical discs with ultra-high density were fabricated by a conventional melt-quenching method starting from analytical purity reagents. They were subsequently used for 3D recording based on their photosensitive features. Naturally, the next step consists in the elucidation of the composition and structure of the active centers, in correlation with the use of silver and rare-earth compounds for the synthesis of the optical supports. This has been accomplished by modern characterization methods, namely transmission electron microscopy coupled with selected area electron diffraction, scanning transmission electron microscopy and electron energy loss spectroscopy. The influence of laser diode parameters, silver concentration and fluorescent compounds formation on the writing process and final material properties was investigated. The results indicate performances in terms of capacity with two order of magnitude higher than other reported information storage systems. Moreover, the fluorescent photosensitive vitroceramics may be integrated in other applications which appeal to nanofabrication as the driving force in electronics and photonics fields.

Keywords: data storage, fluorescent compounds, laser writing, vitroceramics

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Authors: D. Malouch, M. Berchel, C. Dreanno, S. Stachowski-Haberkorn, P-A. Jaffres

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Biofilm is a predominant lifestyle chosen by bacteria. Whether it is developed on an immerged surface or a mobile biofilm known as flocs, the bacteria within this form of life show properties different from its planktonic ones. Within the biofilm, the self-formed matrix of Extracellular Polymeric Substances (EPS) offers hydration, resources capture, enhanced resistance to antimicrobial agents, and allows cell-communication. Biofouling is a complex natural phenomenon that involves biological, physical and chemical properties related to the environment, the submerged surface and the living organisms involved. Bio-colonization of artificial structures can cause various economic and environmental impacts. The increase in costs associated with the over-consumption of fuel from biocolonized vessels has been widely studied. Measurement drifts from submerged sensors, as well as obstructions in heat exchangers, and deterioration of offshore structures are major difficulties that industries are dealing with. Therefore, surfaces that inhibit biocolonization are required in different areas (water treatment, marine paints, etc.) and many efforts have been devoted to produce efficient and eco-compatible antifouling agents. The different steps of surface fouling are widely described in literature. Studying the biofilm and its stages provides a better understanding of how to elaborate more efficient antifouling strategies. Several approaches are currently applied, such as the use of biocide anti-fouling paint6 (mainly with copper derivatives) and super-hydrophobic coatings. While these two processes are proving to be the most effective, they are not entirely satisfactory, especially in a context of a changing legislation. Nowadays, the challenge is to prevent biofouling with non-biocide compounds, offering a cost effective solution, but with no toxic effects on marine organisms. Since the micro-fouling phase plays an important role in the regulation of the following steps of biofilm formation7, it is desired to reduce or delate biofouling of a given surface by inhibiting the micro fouling at its early stages. In our recent works, we reported that some amphiphilic compounds exhibited bacteriostatic or bactericidal properties at a concentration that did not affect eukaryotic cells. These remarkable properties invited us to assess this type of bio-inspired phospholipids9 to prevent the colonization of surfaces by marine bacteria. Of note, other studies reported that amphiphilic compounds interacted with bacteria leading to a reduction of their development. An amphiphilic compound is a molecule consisting of a hydrophobic domain and a polar head (ionic or non-ionic). These compounds appear to have interesting antifouling properties: some ionic compounds have shown antimicrobial activity, and zwitterions can reduce nonspecific adsorption of proteins. Herein, we investigate the potential of amphiphilic compounds as inhibitors of bacterial growth and marine biofilm formation. The aim of this study is to compare the efficacy of four synthetic phospholipids that features a cationic charge (BSV36, KLN47) or a zwitterionic polar-head group (SL386, MB2871) to prevent microfouling with marine bacteria. We also study the toxicity of these compounds in order to identify the most promising compound that must feature high anti-adhesive properties and a low cytotoxicity on two links representative of coastal marine food webs: phytoplankton and oyster larvae.

Keywords: amphiphilic phospholipids, bacterial biofilm, marine microfouling, non-toxic antifouling

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Authors: Camelia Vizireanu, Daniela Istrati, Alina Georgiana Profir, Rodica Mihaela Dinica

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Globally, there is a great interest in promoting the consumption of fruit and vegetables to improve health. Due to the content of essential compounds such as antioxidants, important amounts of fruits and vegetables should be included in the daily diet. Juices are good sources of vitamins and can also help increase overall fruit and vegetable consumption. Starting from this trend (introduction into the daily diet of vegetables and fruits) as well as the desire to diversify the range of functional products for both adults and children, a fermented juice was made using probiotic microorganisms based on root vegetables, with potential beneficial effects in the diet of children, vegetarians and people with lactose intolerance. The three vegetables selected for this study, red beet, carrot, and celery bring a significant contribution to functional compounds such as carotenoids, flavonoids, betalain, vitamin B and C, minerals and fiber. By fermentation, the functional value of the vegetable juice increases due to the improved stability of these compounds. The combination of probiotic microorganisms and vegetable fibers resulted in a nutrient-rich synbiotic product. The stability of the nutritional and sensory qualities of the obtained synbiotic product has been tested throughout its shelf life. The evaluation of the physico-chemical changes of the synbiotic drink during storage confirmed that: (i) vegetable juice enriched with honey and vegetable pulp is an important source of nutritional compounds, especially carbohydrates and fiber; (ii) microwave treatment used to inhibit pathogenic microflora did not significantly affect nutritional compounds in vegetable juice, vitamin C concentration remained at baseline and beta-carotene concentration increased due to increased bioavailability; (iii) fermentation has improved the nutritional quality of vegetable juice by increasing the content of B vitamins, polyphenols and flavonoids and has a good antioxidant capacity throughout the shelf life; (iv) the FTIR and Raman spectra have highlighted the results obtained using physicochemical methods. Based on the analysis of IR absorption frequencies, the most striking bands belong to the frequencies 3330 cm⁻¹, 1636 cm⁻¹ and 1050 cm⁻¹, specific for groups of compounds such as polyphenols, carbohydrates, fatty acids, and proteins. Statistical data processing revealed a good correlation between the content of flavonoids, betalain, β-carotene, ascorbic acid and polyphenols, the fermented juice having a stable antioxidant activity. Also, principal components analysis showed that there was a negative correlation between the evolution of the concentration of B vitamins and antioxidant activity. Acknowledgment: This study has been founded by the Francophone University Agency, Project Réseau régional dans le domaine de la santé, la nutrition et la sécurité alimentaire (SaIN), No. at Dunarea de Jos University of Galati 21899/ 06.09.2017 and by the Sectorial Operational Programme Human Resources Development of the Romanian Ministry of Education, Research, Youth and Sports trough the Financial Agreement POSDRU/159/1.5/S/132397 ExcelDOC.

Keywords: bioactive compounds, fermentation, synbiotic drink from vegetables, stability during storage

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Authors: Mohamed El Hattab

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The Supercritical carbon dioxide (SFE) and the focused microwave-assisted hydrodistillation (FMAHD) were employed to isolate the volatile fraction of the brown alga Dictyopteris membranacea from the crude extract. The volatiles fractions obtained were analyzed by GC/MS. The major compounds in this case: dictyopterene A, 6-butylcyclohepta-1,4-diene, Undec-1-en-3-one, Undeca-1,4-dien-3-one, (3-oxoundec-4-enyl) sulphur, tetradecanoic acid, hexadecanoic acid, 3-hexyl-4,5-dithia-cycloheptanone and albicanol (this later is present only in the FMAHD oil) are identified by comparing their mass spectra with those reported on the commercial MS data base and also on our previously work. A kinetic study realized on both extraction processes and followed by an external standard quantification has allowed the study of the mass percent evolution of the major compounds in the two oils, an empirical mathematical modelling was used to describe their kinetic extraction.

Keywords: dictyopteris membranacea, extraction techniques, mathematical modeling, volatile oils

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Authors: Omoruyi G. Idemudia, Alexander P. Sadimenko

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The need for the development of new sustainable bioactive compounds with unique properties that can become potential replacement for commonly used medicinal drugs has continued to gain tremendous research concerns because of the problems of disease resistant to these medicinal drugs and their toxicity effects. NOS-donor heterocycles are particularly of interest as they have showed good pharmacological activities in the midst of their interesting chelating properties towards metal ions, an important characteristic for transition metal based drugs design. These new compounds have also gained application as dye sensitizers in solar cell panels for the generation of renewable solar energy, as greener water purification polymer for supply and management of clean water and as catalysts which are used to reduce the amount of pollutants from industrial reaction processes amongst others, because of their versatile properties. Di-ketone acylpyrazolones and their azomethine schiff bases have been employed as pharmaceuticals as well as analytical reagents, and their application as transition metal complexes have being well established. In this research work, a new 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one-thiosemicarbazone was synthesized from the reaction of 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one and thiosemicarbazide in methanol. The pure isolate of the thiosemicarbazone was further reacted with aqueous solutions of palladium and platinum salts to obtain their metal complexes, in an effort towards the discovery of transition metal based synthetic drugs. These compounds were characterized by means of analytical, spectroscopic, thermogravimetric analysis TGA, as well as x-ray crystallography. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one thiosemicarbazone crystallizes in a triclinic crystal system with a P-1 (No. 2) space group according to x-ray crystallography. The tridentate NOS ligand formed a tetrahedral geometry on coordinating with metal ions. Reported compounds showed varying antioxidant free radical scavenging activities against 2, 2-diphenyl-1-picrylhydrazyl DPPH radical at 100, 200, 300, 400 and 500 µg/ml concentrations. The platinum complex have shown a very good antioxidant property against DPPH with an IC50 of 76.03 µg/ml compared with standard ascorbic acid (IC50 of 74.66 µg/ml) and as such have been identified as a potential anticancer candidate.

Keywords: acylpyrazolone, free radical scavenging activities, tridentate ligand, x-ray crystallography

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Authors: Gonzalo Ortiz de Elguea-Culebras, Raúl Sánchez-Vioquea, Adela Mena-Morales, Manuel Alaiz, Enrique Melero-Bravo, Esteban García-Romero, Javier Vioque, Lourdes Marchante-Cuevas, Julio Girón-Calle

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Saffron (Crocus sativus L.) is a highly valued crop for the manufacture of spice that consists of the dried stigma of the flowers. This is in contrast to other underutilized parts of the saffron plant as leaves, which represent abundant biomass whose use might help to enhance the sustainability of the saffron crop. Saffron leaves contain significant amounts of phenolic compounds, 7.8 equivalent grams of gallic acid per 100g of extract, and are very promising compounds in terms of exploring novel uses of saffron leaves. Given that phenolic compounds have numerous effects on cancer-related biological pathways, we have investigated the in vitro antiproliferative effect of saffron leaf polyphenols against human colon adenocarcinoma cells (Caco-2). Polyphenols were extracted from leaves with 70% ethanol, defatted with hexane, and purified by solid phase extraction using C18 silica gel and then silica gel 60. Analysis of polyphenols was performed by HPLC-ESI-MS. Di-, tri-, and tetrahexosides of quercetin, kaempferol, and isorhamnetin, as well as C-hexosides like isoorientin and vitexin, were tentatively identified. Polyphenols strongly inhibited the proliferation of Caco-2 cells, which is consistent with model studies in which several of the polyphenols identified in saffron leaves have demonstrated their potential as chemopreventive agents in cancer. Due to the low profitability that saffron leaf currently represents, we consider these results very encouraging and that this by-product deserves further investigation as a potential source of active molecules against colorectal cancer.

Keywords: saffron leaves, agricultural by-products, polyphenols, antiproliferative effect, human colon adenocarcinoma cells

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Authors: Luís R. Silva, Ana C. Gonçalves, Catarina Bento, Fábio Jesus, Branca M. Silva

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Prunus avium Linnaeus, more known as sweet cherry, is one of the most appreciated fruit worldwide. Most of these quantities are produced in Fundão region, being Saco the cultivar most produced. Saco is very rich in bioactive compounds, especially phenolics, and presents great antioxidant capacity. The purpose of the present study was to investigate the chemical profile and biological potential, concerning antioxidant, anti-diabetic activity and protective effects towards erythrocytes by Saco sweet cherry collected from Fundão region (Portugal). The hydroethanolic extracts were prepared and passed through a C18 solid-phase extraction column. The phenolic profile analyzed by LC-DAD method allowed to the identification of 22 phenolic compounds, being 16 non-phenolics and 6 anthocyanins. In respect to non-coloured phenolics, 3-O-caffeoylquinic and ρ-coumaroylquinic acids were the main ones. Concerning to anthocyanins, cyanidin-3-O-rutinoside was found in higher amounts. Relatively to biological potential, Saco showed great antioxidant potential, through DPPH and NO radical assays, with IC50 =16.24 ± 0.46 µg/mL and IC50 = 176.69 ± 3.35 µg/mL for DPPH and NO, respectively. These results were similar to those obtained for ascorbic acid control (IC50 = 16.92 ± 0.69 and IC50 = 162.66 ± 1.31 μg/mL for DPPH and NO, respectively). In respect to antidiabetic potential, Saco revealed capacity to inhibit α-glucosidase in a dose-dependent manner (IC50 = 10.79 ± 0.40 µg/mL), being much active than positive control acarbose (IC50 = 306.66 ± 0.84 μg/mL). Additionally, Saco extracts revealed protective effects against ROO•-mediated toxicity generated by AAPH in human blood erythrocytes, inhibiting hemoglobin oxidation (IC50 = 38.57 ± 0.96 μg/mL) and hemolysis (IC50 = 73.03 ± 1.48 μg/mL), in a concentration-dependent manner. However, Saco extracts were less effective than quercetin control (IC50 = 3.10 μg/mL and IC50 = 0.7 μg/mL for inhibition of hemoglobin oxidation and hemolysis, respectively). The results obtained showed that Saco is an excellent source of phenolic compounds. These ones are natural antioxidant substances, which easily capture reactive species. This work presents new insights regarding sweet cherry antioxidant properties which may be useful for the future development of new therapeutic strategies for preventing or attenuating oxidative-related disorders.

Keywords: antioxidant capacity, health benefits, phenolic compounds, saco

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Authors: Nishtha, Richa, Anju Rao

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Plants are the source of herbal medicine and medicinal value of the plants lies in the bioactive phytochemical constituents that produce definite physiological effects on human body. Angiospermic families are known to produce such phytochemical constituents which are termed as secondary plant metabolites. These metabolites include alkaloids, saponins, phenolic compounds, flavonoids, tannins, terpenoids and so on. Solanaceae is one of the important families of Angiosperms known for medicinally important alkaloids such as hyoscyamine, scopolamine, solanine, nicotine, capsaicin etc. Medicinally important species of this family mostly belong to the genera of Datura,Atropa,Solanum,Withania and Nicotiana.Six species such as Datura metel, Solanum torvum, Physalis minima, Cestrum nocturnum, Cestrum diurnum and Nicotiana plumbaginifolia have been collected from different localities of Chandigarh and adjoining areas.Field and anatomical studies helped to identify the plants and their parts used for the study of secondary plant metabolites. Preliminary phytochemcial studies have been done on various parts of plants such as roots, stem and leaves by making aqueous and alcoholic extracts from their powdered forms which showed the presence of alkaloids in almost all the species followed by steroids, flavonoids, terpenoids, tannins etc. HPLC profiles of leaves of Datura metel showed the presence of active compounds such as scopalamine and hyoscyamine and Solanum torvum showed the presence of solanine and solasodine. These alkaloids are important source of drug based medicine used in pharmacognosy. The respective compounds help in treating vomiting, nausea, respiratory disorders, dizziness, asthma and many heart problems.

Keywords: alkaloids, flavanoids, phytochemical constituents, pharmacognosy, secondary metabolites

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Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

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In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

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Authors: Belgheis Ebrahimi, Jun Lu

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In recent years, there has been a growing recognition of the potential of marine-based functional foods and combination therapies in promoting a healthy lifestyle and exploring their effectiveness in preventing or treating diseases. The combination of marine bioactive compounds or extracts offers synergistic or enhancement effects through various mechanisms, including multi-target actions, improved bioavailability, enhanced bioactivity, and mitigation of potential adverse effects. Both the green-lipped mussel (GLM) and fucoidan derived from brown seaweed are rich in bioactivities. These two, mussel and fucoidan, have not been previously formulated together. This study aims to combine GLM oil from Perna canaliculus with low molecular weight fucoidan (LMWF) extracted from Undaria pinnatifida to investigate the unique mixture’s anti-inflammatory and antioxidant properties. The cytotoxicity of individual compounds and combinations was assessed using the MTT assay in (THP-1 and RAW264.7) cell lines. The anti-inflammatory activity of mussel-fucoidan was evaluated by treating LPS-stimulated human monocyte and macrophage (THP1-1) cells. Subsequently, the inflammatory cytokines released into the supernatant of these cell lines were quantified via ELISA. Antioxidant activity was determined by using the free radical scavenging assay (DPPH). DPPH assay demonstrated that the radical scavenging activity of the combinations, particularly at concentrations exceeding 1 mg/ml, showed a significantly higher percentage of inhibition when compared to the individual component. This suggests an enhancement effect when the two compounds are combined, leading to increased antioxidant activity. In terms of immunomodulatory activity, the individual compounds exhibited distinct behaviors. GLM oil displayed a higher ability to suppress the cytokine TNF- compared to LMWF. Interestingly, the LMWF fraction, when used individually, did not demonstrate TNF- suppression. However, when combined with GLM, the TNF- suppression (anti-inflammatory) activity of the combination was better than GLM or LWMF alone. This observation underscores the potential for enhancement interactions between the two components in terms of anti-inflammatory properties. This study revealed that each individual compound, LMWF, and GLM, possesses unique and notable bioactivity. The combination of these two individual compounds results in an enhancement effect, where the bioactivity of each is enhanced, creating a superior combination. This suggests that the combination of LMWF and GLM has the potential to offer a more potent and multifaceted therapeutic effect, particularly in the context of antioxidant and anti-inflammatory activities. These findings hold promise for the development of novel therapeutic interventions or supplements that harness the enhancement effects.

Keywords: combination, enhancement effect, perna canaliculus, undaria pinnatifida

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Authors: Amit Kumar Bhandary, Prithviraj Gupta, Siddhartha Mukherjee, Mahua Ghosh Chaudhuri, Rajib Dey

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Chromite ores are primarily used for extraction of chromium, which is an expensive metal. For low grade chromite ores (containing less than 40% Cr₂O₃), the chromium extraction is not usually economically viable. India possesses huge quantities of low grade chromite reserves. This deposit can be utilized after proper physical beneficiation. Magnetic separation techniques may be useful after reduction for the beneficiation of low grade chromite ore. The sample collected from the sukinda mines is characterized by XRD which shows predominant phases like maghemite, chromite, silica, magnesia and alumina. The raw ore is crushed and ground to below 75 micrometer size. The microstructure of the ore shows that the chromite grains surrounded by a silicate matrix and porosity observed the exposed side of the chromite ore. However, this ore may be utilized in refractory applications. Chromite ores contain Cr₂O₃, FeO, Al₂O₃ and other oxides like Fe-Cr, Mg-Cr have a high tendency to form spinel compounds, which usually show high refractoriness. Initially, the low grade chromite ore (containing 34.8% Cr₂O₃) was reduced at 1200 ⁰C for 80 minutes with 30% coke fines by weight, before being subjected to magnetic separation. The reduction by coke leads to conversion of higher state of iron oxides converted to lower state of iron oxides. The pre-reduced samples are then characterized by XRD. The magnetically inert mass was then reacted with 20% MgO by weight at 1450 ⁰C for 2 hours. The resultant product was then tested for various refractoriness parameters like apparent porosity, slag resistance etc. The results were satisfactory, indicating that the resultant spinel compounds are suitable for refractory applications for elevated temperature processes.

Keywords: apparent porosity, beneficiation, low-grade chromite, refractory, spinel compounds, slag resistance

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Authors: Olubukayo-Opeyemi Oyetayo, Oscar Mendez-Lucio, Andreas Bender, Hans Kiefer

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The thermal melting curve of a protein provides information on its conformational stability and could provide cues on its aggregation behavior. Naturally-occurring osmolytes have been shown to improve the thermal stability of most proteins in a concentration-dependent manner. They are therefore commonly employed as additives in therapeutic protein purification and formulation. A number of intertwined and seemingly conflicting mechanisms have been put forward to explain the observed stabilizing effects, the most prominent being the preferential exclusion mechanism. We attempted to probe and summarize molecular mechanisms for thermal stabilization of a monoclonal antibody (mAb) by developing quantitative structure-activity relationships using a rationally-selected library of 120 osmolyte-like compounds in the polyhydric alcohols, amino acids and methylamines classes. Thermal stabilization potencies were experimentally determined by thermal shift assays based on differential scanning fluorimetry. The cross-validated QSAR model was developed by partial least squares regression using descriptors generated from Molecular Operating Environment software. Careful evaluation of the results with the use of variable importance in projection parameter (VIP) and regression coefficients guided the selection of the most relevant descriptors influencing mAb thermal stability. For the mAb studied and at pH 7, the thermal stabilization effects of tested compounds correlated positively with their fractional polar surface area and inversely with their fractional hydrophobic surface area. We cannot claim that the observed trends are universal for osmolyte-protein interactions because of protein-specific effects, however this approach should guide the quick selection of (de)stabilizing compounds for a protein from a chemical library. Further work with a large variety of proteins and at different pH values would help the derivation of a solid explanation as to the nature of favorable osmolyte-protein interactions for improved thermal stability. This approach may be beneficial in the design of novel protein stabilizers with optimal property values, especially when the influence of solution conditions like the pH and buffer species and the protein properties are factored in.

Keywords: thermal stability, monoclonal antibodies, quantitative structure-activity relationships, osmolytes

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