Search results for: phenolic compound

Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Henry O. Udeha, Kwaku G. Duodub, Afam I. O. Jideanic

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Finger millet (FM) [Eleusine coracana] is considered as a potential ‘‘super grain’’ by the United States National Academies as one of the most nutritious among all the major cereals. The regular consumption of FM-based diets has been associated with reduced risk of diabetes, cataract and gastrointestinal tract disorder. Hyperglycaemic, hypocholesterolaemic and anticataractogenic, and other health improvement properties have been reported. This study examined the effect of fermentation time and microbial source on physicochemical properties, phenolic compounds and antioxidant activity of two finger millet (FM) malt flours. Sorghum was used as an external reference. The grains were malted, mashed and fermented using the grain microflora and Lactobacillus fermentum. The phenolic compounds of the resulting beverage were identified and quantified using ultra-performance liquid chromatography (UPLC) and mass spectrometer system (MS). A fermentation-time dependent decrease in pH and viscosities of the beverages, with a corresponding increase in sugar content were noted. The phenolic compounds found in the FM beverages were protocatechuic acid, catechin and epicatechin. Decrease in total phenolics of the beverages was observed with increased fermentation time. The beverages exhibited 2, 2-diphenyl-1-picrylhydrazyl, 2, 2՛-azinobis-3-ethylbenzthiazoline-6-sulfonic acid radical scavenging action and iron reducing activities, which were significantly (p < 0.05) reduced at 96 h fermentation for both microbial sources. The 24 h fermented beverages retained a higher amount of total phenolics and had higher antioxidant activity compared to other fermentation periods. The study demonstrates that FM could be utilised as a functional grain in the production of non-alcoholic beverage with important phenolic compounds for health promotion and wellness.

Keywords: antioxidant activity, eleusine coracana, fermentation, phenolic compounds

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Authors: Khadri Sihem, Abbaci Nafissa, Zerari Labiba

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In the context of the search for new bioactive natural products, we were interested in evaluating some antibacterial properties of two plant extracts: total phenols and flavonoids of Algerian medicinal plant. Our study occurs in two axes: The first concerns the extraction of phenolic compounds and flavonoids with methanol by liquid-liquid extraction, followed by quantification of the levels of these compounds in the end the analysis of the chemical composition of extracts. In the second axis, we studied the antibacterial power of the studied plant extracts.

Keywords: antibacterial activity, flavonoids, medicinal plants, polyphenols

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Authors: Felix U. Asoiro, Meshack I. Simeon, Chinenye E. Azuka, Harami Solomon, Chukwuemeka J. Ohagwu

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The drying kinetics, specific energy consumed (SEC), effective moisture diffusivity (EMD), flavonoid, phenolic, and vitamin C contents of onion slices dried under convective oven drying (COD) were compared with microwave drying (MD). Drying was performed with onion slice thicknesses of 2, 4, 6, and 8 mm; air drying temperatures of 60, 80, and 100°C for COD, and microwave power of 450 W for MD. A decrease in slice thickness and an increase in drying air temperature led to a drop in the drying time. As thickness increased from 2 – 8 mm, EMD rose from 1.1-4.35 x 10⁻⁸ at 60°C, 1.1-5.6 x 10⁻⁸ at 80°C, and 1.25-6.12 x 10⁻⁸ at 100°C with MD treatments yielding the highest mean value (6.65 x 10⁻⁸ m² s⁻¹) at 8 mm. Maximum SEC for onion slices in COD was 238.27 kWh/kg H₂O (2 mm thickness), and the minimum was 39.4 kWh/kg H₂O (8 mm thickness) whereas maximum during MD was 25.33 kWh/kg H₂O (8 mm thickness) and minimum, 18.7 kWh/kg H₂O (2 mm thickness). MD treatment gave a significant (p 0.05) increase in the flavonoid (39.42 – 64.4%), phenolic (38.0 – 46.84%), and vitamin C (3.7 – 4.23 mg 100 g⁻¹) contents, while COD treatment at 60°C and 100°C had positive effects on only vitamin C and phenolic contents, respectively. In comparison, the Weibull model gave the overall best fit (highest R²=0.999; lowest SSE=0.0002, RSME=0.0123, and χ²= 0.0004) when drying 2 mm onion slices at 100°C.

Keywords: allium cepa, drying kinetics, specific energy consumption, flavonoid, vitamin C, microwave oven drying

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Authors: D. S. Fardhyanti, A. Damayanti

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The utilization of biomass as a source of new and renewable energy is being carried out. One of the technologies to convert biomass as an energy source is pyrolysis which is converting biomass into more valuable products, such as bio-oil. Bio-oil is a liquid which is produced by steam condensation process from the pyrolysis of coconut shells. The composition of a coconut shell e.g. hemicellulose, cellulose and lignin will be oxidized to phenolic compounds as the main component of the bio-oil. The phenolic compounds in bio-oil are corrosive; they cause various difficulties in the combustion system because of a high viscosity, low calorific value, corrosiveness, and instability. Phenolic compounds are very valuable components which phenol has used as the main component for the manufacture of antiseptic, disinfectant (known as Lysol) and deodorizer. The experiments typically occurred at the atmospheric pressure in a pyrolysis reactor at temperatures ranging from 300 ^oC to 350 ^oC with a heating rate of 10 ^oC/min and a holding time of 1 hour at the pyrolysis temperature. The Gas Chromatography-Mass Spectroscopy (GC-MS) was used to analyze the bio-oil components. The obtained bio-oil has the viscosity of 1.46 cP, the density of 1.50 g/cm³, the calorific value of 16.9 MJ/kg, and the molecular weight of 1996.64. By GC-MS, the analysis of bio-oil showed that it contained phenol (40.01%), ethyl ester (37.60%), 2-methoxy-phenol (7.02%), furfural (5.45%), formic acid (4.02%), 1-hydroxy-2-butanone (3.89%), and 3-methyl-1,2-cyclopentanedione (2.01%).

Keywords: bio-oil, pyrolysis, coconut shell, phenol, gas chromatography-mass spectroscopy

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Authors: Kai-Cheng Hsu, Tzu-Ying Sung, Jinn-Moon Yang

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Colorectal cancer (CRC) is one of the main causes of cancer death in the world. Although several drugs have been developed to treat colorectal cancer, such as Regorafenib and 5-FU, their efficacy is often limited by the development of drug resistance. Therefore, development of new drugs with new scaffolds is necessary to treat CRC. Here, we used site-moiety maps to identify inhibitors against PIM1, LIMK1, SRC, and mTOR, which are often overexpressed in CRC. A site-moiety map represents physicochemical properties and moiety preferences of a binding site through anchors. An anchor contains three elements: (1) conserved interacting residues of a binding pocket; (2) moiety preference of the binding pocket; and (3) the type (e.g., hydrogen-bonding or van der Waals interactions) of interaction between the moieties and the binding pocket. Then, we performed a structure-based virtual screening of ~260,000 compounds and selected compound candidates with high site-moiety map scores for bioassays. Among these candidates, compound 1 and compound 2 inhibited the growth of CRC cells with IC50 values of <10 μM. The experimental result of enzyme-based assays indicated that compound 1 is a dual inhibitor against PIM1 (IC50 6 μM) and LIMK1(IC50 11 μM). Compound 2 was predicted as a SRC inhibitor and will be further validated. The compounds inhibited different protein targets compared to the current drugs. We believe that the compounds provide a starting point to design new drugs for CRC treatment.

Keywords: colorectal cancer, drug discovery, site-moiety map, virtual screening, PIM1, LIMK1

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Authors: Houssem Ayari

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Sheet molding compounds (SMC) are high strength thermoset moulding materials reinforced with glass treated with thermocompression. SMC composites combine fibreglass resins and polyester/phenolic/vinyl and unsaturated acrylic to produce a high strength moulding compound. These materials are usually formulated to meet the performance requirements of the moulding part. In addition, the vinyl ester resins used in the new advanced SMC systems (A-SMC) have many desirable features, including mechanical properties comparable to epoxy, excellent chemical resistance and tensile resistance, and cost competitiveness. In this paper, a proposed model is used to take into account the Young modulus evolutions of advanced SMC systems (A-SMC) composite under fatigue tests. The proposed model and the used approach are in good agreement with the experimental results.

Keywords: composites SFRC, damage, fatigue, Mori-Tanaka

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Authors: Supakan Rattanakon, Jakkrapan Boonpimon, Akkaragiat Bhuangsaeng, Aphiwat Ratriphruek

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Rice bran oil (RBO) has been found to lower the level of serum cholesterol, has antioxidant and anti-carcinogenic property, and attenuate allergic inflammation. These properties of RBO are due to antioxidant compositions, especially, phenolic compounds. The higher amount of these active compounds in RBO, the greater value of RBO is. Thermal process of rice bran before solvent RBO extraction has been found to have a higher phenolic contents. Therefore, the purpose of this study is to using different heating methods on rice bran before the solvent extraction. Then, % yield of RBO, total phenolic content (TPC), and antioxidant property of two white Thai rice; KDML105 and RD6 were determined. The Folin-Ciocalteu colorimetric assay was used to determine TPC and scavenging of free radicals (DPPH) was used to determine antioxidant property expressed as EC50. The result showed that thermal process did not increase % yield of RBO but increase the TPC with 1.41 mg gallic acid equivalent (GAEmg-1). The highest TPC was found in KDML105 by using sonicator. The highest antioxidant activity was found in RD6 using autoclave. The EC50 of RBO was 0.04 mg/mL. Further study should be performed on different pretreatments to increase the TPC and antioxidant property.

Keywords: antioxidant, rice bran oil, total phenol content, white rice

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Authors: Palwinder Singh, Baljit Kaur, Sukhmeet Kaur

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Amongst a library of rationally designed small peptides, (H)Gly-Gly-Phe-Leu(OMe) was identified, reducing prostaglandin production of COX-2 with IC50 60 nM vs. 6000 nM for COX-1. The 5 mg Kg-1 dose of this compound rescued albino mice by 80% from capsaicin-induced paw licking and recovered it by 60% from carrageenan-induced inflammation. The mode of action of the compound for targeting COX-2, iNOS, and VGSC was investigated by using substances P, L-arginine, and veratrine, respectively, as the biomarkers. The interactions of the potent compound with COX-2 were supported by the isothermal calorimetry experiments showing Ka 6.10±1.10x104 mol-1 and ΔG -100.3 k J mol-1 in comparison to Ka 0.41x103 ±0.09 mol-1 and ΔG -19.2±0.06 k J mol-1 for COX-1. This compound did not show toxicity up to 2000 mg Kg-1 dose. Furthermore, beyond the conventional mode of working with anti-inflammatory agents through enzyme inhibition, COX-2 was provided with a peptide-based alternate substrate. Proline-centered pentapeptide iso-conformational to arachidonic acid exhibited appreciable selectivity for COX-2 overcoming acetic acid and formalin-induced pain in rats to almost 80% and was treated as a substrate by the enzyme. Hence, we suggest small peptides as highly potent and promising candidates for their further development into an anti-inflammatory drug.

Keywords: small peptides, cyclooxygenase, inflammation, substrate

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Authors: Wheyming Song, Ssu-Ping Lin

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The primary advantage of package-on-package (PoP) packaging is that since it has less volume, it weighs less. But this is also related to its principal drawback, which is warpage. This research investigates how PoP package warpage patterns are affected by assembling process parameters, including substrate temperature, injection speed, injection temperature, and compound forces. We also investigate how warpage patterns are affected by the location of the silicon chip. The methodologies used in this research are design of experiment and warpage simulation via ANSYS. We propose a regression model to predict the warpage value as a function of substrate temperature, injection speed, injection temperature, and compound forces. Our results show that interaction effects exist between substrate temperature and compound forces and between injection speed and injection temperature. Therefore, determining the optimal values for substrate temperature, compound forces, injection speed, and injection temperature cannot be done individually. Also, our results show that the warpage patterns based on the location of silicon chips can be classified into 11 groups, with the largest warpage occurring at the left-most and right-most sides.

Keywords: package-on-package, warpage, design of experiment, simulation

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Authors: N. Saki, S. Nalbantoglu, M. Akin, G. Arabaci

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Walnut has a great range of phenolic profile and it is used in Asia and Africa for treatment of many diseases and cancer. Phenolic compounds play a number of crucial roles in complex metabolism of plants and of also fruit trees. Consumption of certain phenolics in the food is considered beneficial for human nutrition. Phenolic compounds known as anti-radical inactivators with their high antioxidant activities and these activities play an important role in inhibition of multi-metal corrosion. Many common corrosion inhibitors that are still in use today are health hazards. Therefore, there is still an increased attention directed towards the development of environmentally compatible, nonpolluting corrosion inhibitors. The present study reports the total phenols content, antioxidant potentials and tyrosinase inhibitory activity of the walnut (Juglans regia L.) produced in Turkey. The anti-tyrosinase activity was investigated for walnut at 2 h extraction time and all extracts exhibited tyrosinase activity. The results of this study suggested that walnut can be used as an excellent, easily accessible source of natural antioxidant.

Keywords: antioxidant activity, Juglans Regia, total phenols, tyrosinase activity

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Gurleen Kour, Mowkshi Khullar, B. K. Chandan, Parvinder Pal Singh, Kushalava Reddy Yumpalla, Gurunadham Munagala, Ram A. Vishwakarma, Zabeer Ahmed

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New chemotherapeutic compounds against multidrug-resistant Mycobacterium tuberculosis (Mtb) are urgently needed to combat drug resistance in tuberculosis (TB). Apart from in-vitro potency against the target, physiochemical properties and pharmacokinetic properties play an imperative role in the process of drug discovery. We have identified novel nitroimidazole derivatives with potential activity against mycobacterium tuberculosis. One lead candidates, MCD-017, which showed potent activity against H37Rv strain (MIC=0.5µg/ml) and was further evaluated in the process of drug development. Methods: Basic physicochemical parameters like solubility and lipophilicity (LogP) were evaluated. Thermodynamic solubility was determined in PBS buffer (pH 7.4) using LC/MS-MS. The partition coefficient (Log P) of the compound was determined between octanol and phosphate buffered saline (PBS at pH 7.4) at 25°C by the microscale shake flask method. The compound followed Lipinski’s rule of five, which is predictive of good oral bioavailability and was further evaluated for metabolic stability. In-vitro metabolic stability was determined in rat liver microsomes. The hepatotoxicity of the compound was also determined in HepG2 cell line. In vivo pharmacokinetic profile of the compound after oral dosing was also obtained using balb/c mice. Results: The compound exhibited favorable solubility and lipophilicity. The physical and chemical properties of the compound were made use of as the first determination of drug-like properties. The compound obeyed Lipinski’s rule of five, with molecular weight < 500, number of hydrogen bond donors (HBD) < 5 and number of hydrogen bond acceptors(HBA) not more then 10. The log P of the compound was less than 5 and therefore the compound is predictive of exhibiting good absorption and permeation. Pooled rat liver microsomes were prepared from rat liver homogenate for measuring the metabolic stability. 99% of the compound was not metabolized and remained intact. The compound did not exhibit cytoxicity in hepG2 cells upto 40 µg/ml. The compound revealed good pharmacokinetic profile at a dose of 5mg/kg administered orally with a half life (t1/2) of 1.15 hours, Cmax of 642ng/ml, clearance of 4.84 ml/min/kg and a volume of distribution of 8.05 l/kg. Conclusion : The emergence of multi drug resistance (MDR) and extensively drug resistant (XDR) Tuberculosis emphasize the requirement of novel drugs active against tuberculosis. Thus, the need to evaluate physicochemical and pharmacokinetic properties in the early stages of drug discovery is required to reduce the attrition associated with poor drug exposure. In summary, it can be concluded that MCD-017 may be considered a good candidate for further preclinical and clinical evaluations.

Keywords: mycobacterium tuberculosis, pharmacokinetics, physicochemical properties, hepatotoxicity

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Authors: Shittu Akinpelu, Issac Popoola

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The compound NbRhGe has been predicted to be a semiconductor with excellent mechanical properties. It is an indirect band gap material. The potential of NbRhGe for non-volatile data storage via element addition is being studied using the Density Functional Theory (DFT). Preliminary results on the electronic and magnetic properties are suggestive for their application in spintronic.

Keywords: half-metals, Heusler compound, semiconductor, spintronic

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Authors: Akkasit Jongjareonrak, Supansa Namchaiya

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Unripe green coffee cherry (UGCC) accounting about 5 % of total raw material weight receiving to the coffee bean production process and is, in general, sorting out and dump as waste. The UGCC is known to rich in phenolic compounds such as caffeoylquinic acids, feruloylquinic acids, chlorogenic acid (CGA), etc. CGA is one of the potent bioactive compounds using in the nutraceutical and functional food industry. Therefore, this study aimed at optimization the extraction condition of CGA from UGCC using Accelerated Solvent Extractor (ASE). The ethanol/water mixture at various ethanol concentrations (50, 60 and 70 % (v/v)) was used as an extraction solvent at elevated pressure (10.34 MPa) and temperatures (90, 120 and 150 °C). The recovery yield of UGCC crude extract, total phenolic content, CGA content and some bioactivities of UGCC extract were investigated. Using of ASE at lower temperature with higher ethanol concentration provided higher CGA content in the UGCC crude extract. The maximum CGA content was observed at the ethanol concentration of 70% ethanol and 90 °C. The further purification of UGCC crude extract gave a higher purity of CGA with a purified CGA yield of 4.28 % (w/w, of dried UGCC sample) containing 72.52 % CGA equivalent. The antioxidant activity and antimicrobial activity of purified CGA extract were determined. The purified CGA exhibited the 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity at 0.88 mg Trolox equivalent/mg purified CGA sample. The antibacterial activity against Escherichia coli was observed with the minimum inhibitory concentration (MIC) at 3.12 mg/ml and minimum bactericidal concentration (MBC) at 12.5 mg/ml. These results suggested that using of high concentration of ethanol and low temperature under elevated pressure of ASE condition could accelerate the extraction of CGA from UGCC. The purified CGA extract could be a promising alternative source of bioactive compound using for nutraceutical and functional food industry.

Keywords: bioactive, chlorogenic acid, coffee, extraction

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Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

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Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

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Authors: Galina N. Parshina, Olga N. Shemshura, Ulzhan S. Mukiyanova, Gulnur M. Beisetbayeva

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From a medical point of view some species from the family Lamiaceae Lindl. attract the attention of scientists. Many plant species from this family are used in science and medicine. Some researchers believe that the medicinal properties of these plants are caused by the action on the organism of the individual components (camphor, menthol, thymol, eugenol, phenols, flavonoids, alcohols, and their derivatives) or the entire complex of essential oils. Biologically active substances (BAS), isolated from these medicinal plants can be an effective supplement in the complex treatment of infectious diseases. The substances of the phenolic group such as flavonoids and phenolic acids; and also alkaloids included in the component composition of the plants from the family Lamiaceae Lindl. present the scientific and practical interest for future investigations of their biological activity and development of medicinal products. The research objects are the species from the family Lamiaceae Lindl., cultivated in the North-Kazakhstan region. In this abstract, we present the results of the investigation of polyphenolic complex (flavonoids and phenolic acids) and alkaloids in aqueous and ethanol extracts. Investigation of the qualitative composition of flavonoids in the aqueous extracts showed that the species Monarda Diana contains flavone, Dracocephalum moldavica contains rutin, Ocimum basilicum (purple form) contains both ruin and quercetin. Biochemical analysis revealed that the ethanol extract of Monarda Diana has phenolic acids, similar to protocatechuic and benzoic acids by their chromatographic characteristics. But the aqueous extract contains four phenolic acids, one of which is an analogue of gentisic acid; and the other three are not identified yet. The phenolic acids such as benzoic and gentisic acids identified in ethanol extracts of species Ocimum basilicum (purple form) and Satureja hortensis, correspondingly. But the same phenolic acids did not appear in aqueous extracts. The phenolic acids were not determined neither in the ethanol or aqueous extracts of species Dracocephalum moldavica. The biochemical analysis did not reveal the content of alkaloids in aqueous extracts of investigated plants. However, the alkaloids in the amount of 5-13 components were identified in the ethanolic extracts of plants by the qualitative reactions. The results of analysis with reagent of Dragendorff showed that next amounts of alkaloids were identified in extracts of Monarda Diana (6-7), Satureja hortensis (6), Ocimum basilicum (7-9) and Dracocephalum moldavica (5-6). The reactions with reagent of Van-Urca showed that next amounts of alkaloids were identified in extracts of Monarda Diana (9-12), Satureja hortensis (9-10), two alkaloids of them with Rf6=0,39 and Rf6=0,31 similar to roquefortine), Ocimum basilicum (11) and Dracocephalum moldavica (13, two of them with Rf5=0,34 and Rf5=0,33 by their chromatographic characteristics similar to epikostaklavin).

Keywords: biologically active substances, Lamiaceae, component composition, medicinal plant

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Authors: Sharifah Nabihah Syed Jaafar, Umar Adli Amran, Rasidi Roslan, Chia Chin Hua, Sarani Zakaria

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Bio-composites derived from plant fiber and bio-derived polymer, are likely more ecofriendly and demonstrate competitive performance with petroleum based. In this research, the green phenolic resin was used as a matrix and oil palm empty fruit bunch fiber (EFB) was used as filler. The matrix was synthesized from soda lignin, phenol and hydrochloric acid as a catalyst. The phenolic resin was synthesized via liquefaction and condensation to enhance the combination of phenol during the process. Later, the phenolic resin was mixed with EFB by using mechanical stirrer and was molded with hot press at 180 oC. In this research, the composites were prepared with EFB content of 5%, 10%, 15% and 20%. The samples that viewed under scanning electron microscopy (SEM) showed that the EFB filler remained embedded in the resin. From impact and hardness testing, samples 10% of EFB showed the optimum properties meanwhile sample 15% showed the optimum properties for flexural testing. Thermal stability of the composites was investigated using thermogravimetric (TGA) analysis and found that the weight loss and the activation energy (Ea) of the composites samples were decreased as the filler content increased.

Keywords: EFB, liquefaction, phenol formaldehyde, lignin

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Authors: Renata Swislocka, Grzegorz Swiderski, Agata Jablonska-Trypuc, Wlodzimierz Lewandowski

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Forming a complex of a phenolic compound with a metal not only alters the physicochemical properties of the ligand (including increase in stability or changes in lipophilicity), but also its biological activity, including antioxidant, antimicrobial and many others. As part of our previous projects, we examined the physicochemical and antimicrobial properties of phenolic acids and their complexes with metals naturally occurring in foods. Previously we studied the complexes of manganese(II), copper(II), cadmium(II) and alkali metals with ferulic, caffeic and p-coumaric acids. In the framework of this study, the physicochemical and biological properties of cicoric acid, its sodium salt, and complexes with copper and zinc were investigated. Cichoric acid is a derivative of both caffeic acid and tartaric acid. It has first been isolated from Cichorium intybus (chicory) but also it occurs in significant amounts in Echinacea, particularly E. purpurea, dandelion leaves, basil, lemon balm and in aquatic plants, including algae and sea grasses. For the study of spectroscopic and biological properties of cicoric acid, its sodium salt, and complexes with zinc and copper a variety of methods were used. Studies of antioxidant properties were carried out in relation to selected stable radicals (method of reduction of DPPH and reduction of FRAP). As a result, the structure and spectroscopic properties of cicoric acid and its complexes with selected metals in the solid state and in the solutions were defined. The IR and Raman spectra of cicoric acid displayed a number of bands that were derived from vibrations of caffeic and tartaric acids moieties. At 1746 and 1716 cm-1 the bands assigned to the vibrations of the carbonyl group of tartaric acid occurred. In the spectra of metal complexes with cichoric these bands disappeared what indicated that metal ion was coordinated by the carboxylic groups of tartaric acid. In the spectra of the sodium salt, a characteristic wide-band vibrations of carboxylate anion occurred. In the spectra of cicoric acid and its salt and complexes, a number of bands derived from the vibrations of the aromatic ring (caffeic acid) were assigned. Upon metal-ligand attachment, the changes in the values of the wavenumbers of these bands occurred. The impact of metals on the antioxidant properties of cicoric acid was also examined. Cichoric acid has a high antioxidant potential. Complexation by metals (zinc, copper) did not significantly affect its antioxidant capacity. The work was supported by the National Science Centre, Poland (grant no. 2015/17/B/NZ9/03581).

Keywords: chicoric acid, metal complexes, natural antioxidant, phenolic acids

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Authors: Raudone Lina, Raudonis Raimondas, Liaudanskas Mindaugas, Pukalskas Audrius, Viskelis Pranas, Janulis Valdimaras

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Human health fortification, its protection and disease prophylaxis are the main problems of the health care systems. Plant origin materials and their preparations are applied for the prevention of the common diseases. Oxidative stress takes part in the pathogenesis of many autoimmune, neurodegenerative, tumor and ageing processes. The antioxidants are able to protect the human body from the free radicals and to stop the progression of numerous chronic diseases. The research of plant origin materials is relevant for the search of natural antioxidants. A group of compounds that gained scientific attention due to antioxidant properties and effects on human health are phenolic compounds. Phenolic compounds are widely abundant in various parts of plants, i.e. leaves, stems, roots, flowers and fruits. Most commonly consumed fruits all over the world are apples. It is very important to analyze the antioxidant activity of apples as they are extensively used in the prevention of various diseases. The aim of this study was to determine the antioxidant profiles of Malus domestica Borkh fruit cultivars (Aldas, Auksis, Connel Red, Ligol, Lodel, Rajka) and to identify the phenolic compounds with potent contribution to antioxidant activity. Nineteen constituents were identified in apple cultivars using ultra high performance liquid chromatography coupled to quadruple and time-of-flight mass spectrometers (UPLC–QTOF–MS). Phytochemical profile was constituted of phenolic acids, procyanidins, quercetin derivatives and dihydrochalcones. Reducing and radical scavenging activities of individual constituents were determined using high performance liquid chromatography (HPLC) coupled to post-column FRAP and ABTS assay, respectively. Significant differences of total radical scavenging and reducing activity (expressed as trolox equivalents, TE µmol/g) were determined between the investigated cultivars. Chlorogenic acid and complex of procyanidins were the main contributors to antioxidant activity determining up to 35 % and 55 % of total TE values, respectively. Determined phenolic composition and antioxidant activity significantly depend on apple cultivars. It is important to determine the individual compounds that are significant for antioxidant activity and that could be investigated in vivo systems. The identification of the antioxidants provides information for the further research of standardized extracts that could be used for pharmaceutical preparations with specific phenolic traits.

Keywords: FRAP, ABTS, antioxidant, phenolic, apples, chlorogenic acid

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Authors: H. A. Bentounes, A. Abbad, W. Benstaali

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Using first principles calculations based on the density functional theory and local spin density approximation, we investigate optical properties of GaFeMnN quaternary compound. Results show that optical properties confirm that GaFeMnN can be a good candidate in the design of thin film solar cells in the visible and ultraviolet parts of the spectrum, and a good sensor in the infrared

Keywords: GaN, optical absorption, semi-metallic, dielectric function

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Authors: Sirwan Kamal, Hsein Kew, Hamid Jahromi

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This paper reports results of a study conducted to investigate strength, sorptivity, and permeability under pressure of concrete specimens, cured using a water-based curing compound. The specimens are treated with waterproofing admixtures or surface treatments to enhance performance while exposed to water. Four types of concrete specimens were prepared in the laboratory, Portland cement (CEM I), Portland-fly ash (CEM II/A-V), Blast-furnace cement (CEM III) and Portland-silica fume (CEM II/A-D). Concrete cubes were de-molded three hours after casting, and sprayed with a curing compound. Admixtures were added to the mix during batching, whereas surface treatments were applied on concrete after 28 days. Compressive strength test was carried out to assess the efficiency of curing compound to develop required strength. In addition, sorptivity and permeability tests were conducted to evaluate the performance of treated specimens with respect to water ingress. Results show that strength development in specimens cured with curing compound achieved up to 96% and 90% at 7 and 28 days respectively, compared to cubes cured in water. Moreover, specimens treated with waterproofing admixtures or surface treatments materials characterized by hydrophobic impregnation considerably reduced water penetration compared to untreated control cubes. On the other hand, cubes treated with admixtures or surface treatments materials characterized by crystalline effect were ineffective in reducing water penetration.

Keywords: admixtures, concrete, curing compound, surface treatments

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Authors: Sheraz Gul

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The requirements for progressing a compound to clinical trials is well established and relies on the results from in-vitro and in-vivo animal tests to indicate that it is likely to be safe and efficacious when testing in humans. The typical data package required will include demonstrating compound safety, toxicity, bioavailability, pharmacodynamics (potential effects of the compound on body systems) and pharmacokinetics (how the compound is potentially absorbed, distributed, metabolised and eliminated after dosing in humans). If the desired criteria are met and the compound meets the clinical Candidate criteria and is deemed worthy of further development, a submission to regulatory bodies such as the US Food & Drug Administration for an exploratory Investigational New Drug Study can be made. The purpose of this study is to collect data to establish that the compound will not expose humans to unreasonable risks when used in limited, early-stage clinical studies in patients or normal volunteer subjects (Phase I). These studies are also designed to determine the metabolism and pharmacologic actions of the drug in humans, the side effects associated with increasing doses, and, if possible, to gain early evidence on their effectiveness. In order to reach the above goals, we have developed a pre-clinical high throughput Absorption, Distribution, Metabolism and Excretion–Toxicity (ADME–Toxicity) panel of assays to identify compounds that are likely to meet the Lead and Candidate compound acceptance criteria. This panel includes solubility studies in a range of biological fluids, cell viability studies in cancer and primary cell-lines, mitochondrial toxicity, off-target effects (across the kinase, protease, histone deacetylase, phosphodiesterase and GPCR protein families), CYP450 inhibition (5 different CYP450 enzymes), CYP450 induction, cardio-toxicity (hERG) and gene-toxicity. This panel of assays has been applied to multiple compound series developed in a number of projects delivering Lead and clinical Candidates and examples from these will be presented.

Keywords: absorption, distribution, metabolism and excretion–toxicity , drug discovery, food and drug administration , pharmacodynamics

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Authors: Arunkumar Thirugnanasambantham, Velraj Ramalingam

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An experimental attempt has been made to study the effect of system integration by two different concentrator assisted desalting systems. The compound parabolic concentrator (CPC) and compound conical concentrator (CCC) are used in this research work. Two solar desalination systems, the single slope solar still (SSSS) and pyramid solar still (PSS), have been integrated with a CCC and compound parabolic concentrator-concentric circular tubular solar still (CPC-CCTSS). To study the effect of system integration, a thick cloth prevents the entry of sunlight into the solar still top. Additionally, the concentrator assisted desalting systems are equipped with phase change material (PCM) for enhancement. In CCC-SSSS, PCM has been filled inside copper balls and placed on the SSSS basin. The PCM is loaded in the specially designed circular trough of the tubular solar still. Here, the used concentrators and distillers are not the same. Two methodologies are followed here to produce the fresh water even while the distillers are blocked from the sunlight. They are (1) thermosyphon effect in CCC-SSSS and (2) waste heat recovery from CPC-CCTSS. The results showed that the productivity of CCC-SSSS, CCC-SSSS with PCM and CCC-SSSS (PCM) top cover shaded were found as 2680 ml / m² / day, 3240 ml / m² / day, and 1646 ml / m² / day. Similarly, the productivity of the CPC-CCTSS-PSS, CPC-CCTSS (PCM)-PSS and CPC-CCTSS (PCM)-PSS top cover shaded were found as 7160 ml / m² / day, 7346 ml / m² / day, and ml / m² / day. The productivity of the CCC-SSSS and CPC-CCTSS-PSS is examined, and conclusions are drawn such as the solar radiation blocked distillers productivity did not drop to zero.

Keywords: compound conical concentrator, compound parabolic concentrator, desalination, system integration

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Authors: Hulya Tuba Kiyan, Nilgun Ozturk

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Gentiana, a member of Gentianaceae, is represented by approximately 400 species in the world and 12 species in Turkey. Flavonoids, iridoids, triterpenoids and also xanthones are the major compounds of this genus, have been previously reported to have antiinflammatory, antimicrobial, antioxidant, hepatoprotective, hypotensive, hypoglycaemic, DNA repair and immunomodulatory properties. The methanolic extract of the aerial parts of Gentiana brachyphylla Vill. from Turkey was evaluated for its biological activities and its total phenolic content in the present study. According to the antioxidant activity results, G. brachyphylla methanolic extract showed very strong anti-DNA damage antioxidant activity with an inhibition of 81.82%. It showed weak ferric-reducing power with a EC50 value of 0.65 when compared to BHT (EC50 = 0.2). Also, at 0.5 mg/ml concentration, the methanolic extract inhibited ABTS radical cation activity with an inhibition of 20.13% when compared to Trolox (79.01%). Chelating ability of G. brachyphylla was 44.71% whereas EDTA showed 78.87% chelating activity at 0.2 mg/ml. Also G. brachyphylla showed weak 27.21% AChE, 20.23% BChE, strong 67.86% MAO-A and moderate 50.06% MAO-B, weak 19.14% COX-1, 29.11% COX-2 inhibitory activities at 0.25 mg/ml. The total phenolic content of G. brachyphylla was 156.23 ± 2.73 mg gallic acid equivalent/100 g extract.

Keywords: antioxidant activity, cholinesterase inhibitory activity, Gentiana brachyphylla Vill., total phenolic content

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Authors: Asep Sukohar, Ramadhan Triyandi, Muhammad Iqbal, Sahidin, Suharyani

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Introduction: Resveratrol is a class of bioactive chemicals found in melinjo, which has a wide range of biological actions. The purpose of this study is to determine the linarin content of the melinjo fraksi by using preparative-high-performance liquid chromatography (prep-HPLC). Method: Extraction used the soxhletation method with 96% ethanol solvent. Fractionation used ethyl acetate and ethanol in a ratio of 1:1. Tracing of linarin compound used prep-HPLC with a mobile phase ratio of distilled water: methanol (55: 45, v/v). The presence of linarin was detected using a wavelength of 215 nm. Fourier Transform Infrared (FTIR) was used to identify the functional groups of compound. Result: The retention time required to elute the ethyl acetate fraction was 2.601 minutes. Compound separation identification using Fourier Transform Infrared Spectroscopy - Quest Attenuated Total Reflectance (FTIR - QATR) has a similarity value range with standards from 0 to 1000. The elution results of the ethyl acetate fraction have similar values with the standard compounds linarin (668), resveratrol (578), and catechin (455). Conclusion: Tracing for active compound in the ethyl acetate fraction of Gnetum Gnemon L. using prep-HPLC showed a strong suspicion of the presence of linarin compound.

Keywords: Gnetum gnemon L., linarin, prep-HPLC, fraction ethyl acetate

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Authors: Hind O. Osman, Tilal Elsaman, Bashir A. Yousef, Esraa Elhadi, Aimun A. E. Ahmed, Eyman Mohamed Eltayib, Malik Suliman Mohamed, Magdi Awadalla Mohamed

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Epilepsy is the most common neurological condition and cause of substantial morbidity and mortality. In the present study, the molecular hybridization tool was adopted to obtain six Schiff bases of isatin and adamantane-1-carbohydrazide (18–23). Then, their anticonvulsant activity was evaluated using a pentylenetetrazole- (PTZ-) induced seizure model using phenobarbitone as a positive control. Our findings showed that compounds 18–23 provided significant protection against PTZ-induced seizure, and maximum activities were associated with compound 23. Moreover, all investigated compounds increased the latency of induced convulsion and reduced the duration of epilepsy, with compound 23 being the best. Interestingly, most of the synthesized molecules showed a reduction in neurological symptoms and severity of the seizure. Molecular docking studies suggest GABA-A receptor as a potential target, and in silico ADME screening revealed that the pharmaceutical properties of compound 23 are within the specified limit. Thus, compound 23 was identified as a promising candidate that warrants further drug discovery processes.

Keywords: isatin and adamantane, anticonvulsant activity, PTZ-induced seizure, molecular docking

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Authors: Neil Jolly, Louisa Beukes, Santiago Benito-SaEz

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Kei-apple is a tree found on the African continent. Limited information exists on the effect of alcoholic and acetous fermentation on the phytochemicals. The fruit has increased L-malic, ascorbic, and phenolic acids. Juice was co-inoculated with Schizosaccharomyces pombe and Saccharomyces cerevisiae to induce alcoholic fermentation and acetous fermentation using acetic acid bacteria. Saccharomyces cerevisiae+S. pombe wines and vinegars had highest pH. Total acidity, soluble solids and L-malic acid decreased during alcoholic and acetous fermentation with highest in S. cerevisiae wines and vinegars. Volatile acidity was highest in S. pombe vinegars but not different from S. cerevisiae and S. cerevisiae+S. pombe. Gallic acid was highest in S. pombe wines and vinegars. Syringic acid was highest in S. cerevisiae wines and vinegars. S. cerevisiae+S. pombe wines were highest in caffeic, p-coumaric and protocatechuic acids. Schizosaccharomyces pombe vinegars were highest in caffeic and p-coumaric acids. Ferulic and sinapic acids were highest in S. pombe and S. cerevisiae wines, respectively. Chlorogenic acid was most abundant in both wines and vinegars. Saccharomyces cerevisiae+S. pombe and S. cerevisiae had a positive effect on most phenolic acids. Saccharomyces cerevisiae +acetic acid bacteria had an increased effect on syringic and chlorogenic acids. Schizosaccharomyces pombe+acetic acid bacteria resulted in an increase in gallic, caffeic and p-coumaric acids. Acetic acid bacteria had minimal performance with respect to volatile acidity production in comparison to commercial vinegars. Acetic acid bacteria selection should therefore be reconsidered and the decrease of certain phenolic acids during acetous fermentation needs to be investigated.

Keywords: acetic acid bacteria, liquid chromatography, phenolics, saccharomyces cerevisiae, schizosaccharomyces pombe

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Authors: Kubra Ozkan, Osman Sagdic

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To better understand the benefits of these fresh and fermented fruits on human health, the consequences of human metabolism and the bioavailability must be known. In this study, brine with 10% salt content, sugar, and vinegar (5% acetic acid) was added to fruits (Prunus domestica L. and Prunus amygdalus Batsch) in different formulations. Samples were stored at 20±2˚C for their fermentation for 21 days. The effects of in vitro digestion were determined on the bioactive compounds in fresh and fermented fruits ((Prunus domestica L. and Prunus amygdalus Batsch). Total phenolic compounds, total flavonoid compounds and antioxidant capacities of post gastric (PG), IN (with small intestinal absorbers) and OUT (without small intestine absorbers) samples obtained as gastric and intestinal digestion in vitro were measured. Bioactive compounds and antioxidant capacity were determined by spectrophotometrically. Antioxidant capacity was tested by the CUPRAC methods, the total phenolic content (TPC) was determined by the Folin-Ciocalteu method, the total flavonoid content (TFC) determined by Aluminium trichloride (AlCl3) method. While the antioxidant capacity of fresh Prunus domestica L. and Prunus amygdalus Batsch samples were 2.21±0.05 mg TEAC/g, 4.39±0.02mg TEAC/g; these values for fermented fruits were found 2.37±0.08mg TEAC/g, 5.38±0.07mg TEAC/g respectively. While the total phenolic contents of fresh fruits namely, Prunus domestica L. and Prunus amygdalus Batsch samples were 0.51±0.01mg GAE/g, 5.56±0.01mg GAE/g; these values for fermented fruits were found as 0.52±0.01mg GAE/g, 6.81±0.03mg GAE/g, respectively. While the total flavonoid amounts of fresh Prunus domestica L. and Prunus amygdalus Batsch samples were 0.19±0.01mg CAE/g, 2.68±0.02mg CAE/g, these values for fermented fruits were found 0.20±0.01mg CAE/g, 2.93±0.02mg CAE/g, respectively. This study showed that phenolic, flavonoid compounds and antioxidant capacities of the samples were increased during the fermantation process. As a result of digestion, the amounts of bioactive components decreased in the stomach and intestinal environment. The bioavailability values of the phenolic compounds in fresh and fermented Prunus domestica L. fruits are 40.89% and 43.28%, respectively. The bioavailability values of the phenolic compounds in fresh and fermented Prunus amygdalus Batsch fruits 4.27% and 3.82%, respectively. The bioavailability values of the flavonoid compounds in fresh and fermented Prunus domestica L. fruits are 5.32% and 19.98%, respectively. The bioavailability values of the flavonoid compounds in fresh and fermented Prunus amygdalus Batsch fruits 2.22% and 1.53%, respectively. The bioavailability values of antioxidant capacity in fresh and fermented Prunus domestica L. fruits are 33.06% and 33.51, respectively. The bioavailability values of antioxidant capacity in fresh and fermented Prunus amygdalus Batsch fruits 14.50% and 15.31%, respectively. Fermentation process; Prunus amygdalus Batsch decreased bioavailability while Prunus domestica increased bioavailability. When two fruits are compared; Prunus domestica bioavailability is more than Prunus amygdalus Batsch.

Keywords: bioactivity, bioavailability, fermented, fruit, nutrition

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Authors: Chahla Rahal, Philippe Refait

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Oleuropein-rich extract from olive leaf and acid hydrolysates, rich in hydroxytyrosol and elenolic acid was prepared under different experimental conditions. These phenolic compounds may be used as a corrosion inhibitor. The inhibitive action of these extracts and its major constituents on the corrosion of copper in 0.5 M NaCl solution has been evaluated by potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and weight loss measurements. The product of extraction was analyzed with high performance liquid chromatography (HPLC), whose analysis shows that olive leaf extract are greatly rich in phenolic compounds, mainly Oleuropeine (OLE), Hydroxytyrosol (HT) and elenolic acid (EA). After the acid hydrolysis and high temperature of extraction, an increase in hydroxytyrosol concentration was detected, coupled with relatively low oleuropeine content and high concentration of elenolic acid. The potentiodynamic measurements have shown that this extract acts as a mixed-type corrosion inhibitor, and good inhibition efficiency is observed with the increase in HT and EA concentration. These results suggest that the inhibitive effect of olive leaf extract might be due to the adsorption of the various phenolic compounds onto the copper surface.

Keywords: olive leaf extract, oleuropein, voltammetry, copper, corrosion, HPLC, EIS

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