Search results for: titanium compounds

Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Triazoles are basic five-membered ring heterocycles with an unsaturated, six-delocalized electron ring system. Since the dawn of click chemistry, triazoles have represented a functional heterocyclic core that has been the foundation of medicinal chemistry. The compounds with 1,2,3-triazole rings can be used in several fields, including medicine, organic synthesis, polymer chemistry, fluorescent imaging, horticulture, and industries, to name a few. Besides that, they found it to have health applications in the prevention and reduction of the risk of diseases, such as anti-cancer, antimicrobial, antiviral, and anti-inflammatory properties. Here, we present the synthesis of twelve 1,2,3-triazolyl chalcone derivatives (4a–l), which were produced in high yields by coupling substituted aldehydes and triazolyl acetophenone (3a–d) in ethanol. The title products were characterized by physicochemical, infrared, nuclear magnetic resonance, and mass spectral methods. The in vitro tests were used to evaluate the antioxidant and antimicrobial activity of each of the prepared molecules. The preliminary assessment and 2,2-diphenyl-1-picrylhydrazyl activity of the title compounds showed significantly higher antibacterial activity and moderate-to-good antifungal and antioxidant activities compared to their standards. This work presents the synthesis of triazolyl chalcone derivatives and their biological activity. Based on the findings, these compounds could be used as lead compounds in antimicrobial and antioxidant research in the future.

Keywords: antibacterial activity, antifungal activity, antioxidant activity, chalcone, 1, 2, 3-triazole

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Authors: Krasimir Ivanov, Elitsa Kolentsova, Dimitar Dimitrov, Petya Petrova, Tatyana Tabakova

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This work studies the effect of chemical composition on the activity and selectivity of γ–alumina supported CuO/ MnO2/Cr2O3 catalysts toward deep oxidation of CO, dimethyl ether (DME) and methanol. The catalysts were prepared by impregnation of the support with an aqueous solution of copper nitrate, manganese nitrate and CrO3 under different conditions. Thermal, XRD and TPR analysis were performed. The catalytic measurements of single compounds oxidation were carried out on continuous flow equipment with a four-channel isothermal stainless steel reactor. Flow-line equipment with an adiabatic reactor for simultaneous oxidation of all compounds under the conditions that mimic closely the industrial ones was used. The reactant and product gases were analyzed by means of on-line gas chromatographs. On the basis of XRD analysis it can be concluded that the active component of the mixed Cu-Mn-Cr/γ–alumina catalysts consists of at least six compounds – CuO, Cr2O3, MnO2, Cu1.5Mn1.5O4, Cu1.5Cr1.5O4 and CuCr2O4, depending on the Cu/Mn/Cr molar ratio. Chemical composition strongly influences catalytic properties, this influence being quite variable with regards to the different processes. The rate of CO oxidation rapidly decrease with increasing of chromium content in the active component while for the DME was observed the reverse trend. It was concluded that the best compromise are the catalysts with Cu/(Mn + Cr) molar ratio 1:5 and Mn/Cr molar ratio from 1:3 to 1:4.

Keywords: Cu-Mn-Cr oxide catalysts, volatile organic compounds, deep oxidation, dimethyl ether (DME)

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Authors: Benhouda Afaf, Yahia Massinissa, Paolo Grieco

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Hyoscyamus albus L. is a small genus from Solanaceae family known by its use in old traditional medicine in the east of Algeria. Aim: This study aimed to characterize bioactive molecules from H. albus, evaluate their anticancer activity in several cancer cells and investigate their possible molecular mechanism. Materials and Methods: Different compounds (Peak h of fraction F), (Peak 3 of Fraction F), (Peak 1 of fraction C) were isolated from H.albus L by using high-performance chromatography (HPLC), mass spectrometry (MS) and proton NMR (NMR H1). All isolated compounds were subjected to cytotoxicity and antiproliferative assays against a panel of the four cell lines: DU-145, U-2 OS, U-87 MG and LN-229 cell lines and were determined using MTT assay, Annexin V and propodium iodide were used to evaluate apoptosis. Results: The phytochemical study of H. albus Fractions led to the isolation of quercetin-3-O-β-dglucopyranosyl-( 1 → 6)-β-d-glucopyranosid, N-trans-feruloyltyramine, Hydrocaffeoyl-N8- caffeoylspermidine.The biological results indicated that all cell lines were consistently sensitive to P1 FC in a dose-dependent manner. This difference in cytotoxic sensitivity was more pronounced in osteosarcoma cell line, U-2 OS, when compared to prostate cancer and U-87 MG. Cell viability data also demonstrated that only U-87 MG cells were responsive to treatment with Ph FF. compounds P1 FC and Ph FF have induced necrosis and apoptosis in a large part of LN-229 cells. Conclusion: The overall results of the present study provided evidence that isolated compounds are potential therapeutic entities against cancer.

Keywords: hyoscyamus albus, cancer cells, coumpounds, HPLC

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Authors: Mohd Kamil Vakil

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Air Pollution is caused by the introduction of chemicals in the biosphere. Primary pollutants on reaction with the components of the earth produce Secondary Pollutants like Smog. Ozone is the main ingredient of Smog. The ground level ozone is created by the chemical reactions between Nitrogen Oxides (NOx) and Volatile Organic Compounds (VOCs) in the presence of Sunlight. This ozone can enter inside and call as indoor ozone. The automobile emissions in both moving and idling conditions contribute to the indoor ozone formation. During engine ignition and shutdown, motor vehicles emit the ozone forming pollutants like NOx and VOCs, and the phenomena are called Cold Start and Hot-Soak respectively. Subjects like Chronic Obstructive Pulmonary Disease (COPD) and asthma associated with chronic respiratory diseases are susceptible to the harmful effects of Indoor Ozone. The most common cause of COPD other than smoking is the long-term contract with harmful pollutants like ground-level ozone. It is estimated by WHO that COPD will become the third leading cause of all deaths worldwide by 2030. In this paper, the cold-start and hot-soak vehicle emissions are studied in the context of accumulation of oxides of nitrogen at the outer walls of the building which may cause COPD. The titanium oxide coated building material is further discussed as an absorber of NOx when applied to the walls and roof.

Keywords: indoor air quality, cold start emission, hot-soak, ozone

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Authors: Li Chun Zhao, Zhi Chao Hu, Xi Qiang Liu, Man Lai Lee, Chak Shing Yeung, Man Fei Xu, Yuen Yee Kwan, Alan H. M. Ho, Nickie W. K. Chan, Bin Deng, Zhong Zhen Zhao, Min Xu

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Background: Chuangxiong Rhizoma (Chuangxion, CX) is one of the most frequently used herbs in Chinese medicine because of its wide therapeutic effects such as vasorelaxation and anti-inflammation. Aim: The purposes of this study are (1) to perform non-targeted / targeted analyses of CX methanol extract and water extract, and compare the present data with previously LC-MS or GC-MS fingerprints; (2) to examine the difference between CX methanol extract and water extract for preliminarily evaluating whether current compound markers of methanol extract from crude CX materials could be suitable for quality control of CX water extract. Method: CX methanol extract was prepared according to the Hong Kong Chinese Materia Medica Standards. DG water extract was prepared by boiling with pure water for three times (one hour each). UHPLC-Q-TOF-MS/MS fingerprint analysis was performed by C18 column (1.7 µm, 2.1 × 100 mm) with Agilent 1290 Infinity system. Experimental data were analyzed by Agilent MassHunter Software. A database was established based on 13 published LC-MS and GC-MS CX fingerprint analyses. Total 18 targeted compounds in database were selected as markers to compare present data with previous data, and these markers also used to compare CX methanol extract and water extract. Result: (1) Non-targeted analysis indicated that there were 133 compounds identified in CX methanol extract, while 325 compounds in CX water extract that was more than double of CX methanol extract. (2) Targeted analysis further indicated that 9 in 18 targeted compounds were identified in CX methanol extract, while 12 in 18 targeted compounds in CX water extract that showed a lower lose-rate of water extract when compared with methanol extract. (3) By comparing CX methanol extract and water extract, Senkyunolide A (+1578%), Ferulic acid (+529%) and Senkyunolide H (+169%) were significantly higher in water extract when compared with methanol extract. (4) Other bioactive compounds such as Tetramethylpyrazine were only found in CX water extract. Conclusion: Many new compounds in both CX methanol and water extracts were found by using UHPLC Q-TOF MS/MS analysis when compared with previous published reports. A new standard reference including non-targeted compound profiling and targeted markers functioned especially for quality control of CX water extract (herbal decoction) should be established in future. (This project was supported by Hong Kong Baptist University (FRG2/14-15/109) & Natural Science Foundation of Guangdong Province (2014A030313414)).

Keywords: Chuanxiong rhizoma, fingerprint analysis, targeted analysis, quality control

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Authors: Ahmed Aboforn

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Butene-1 product is consider effectively raw material in Polyethylene production, however Oxygenates impurities existing will be effected ethylene/butene-1 copolymers synthesized through titanium-magnesium-supported Ziegler-Natta catalysts. Laterally, Petrochemical industries are challenge against poor quality of Butene-1 and other C4 mix – feedstock that reflected on business impact and production losing. In addition, propylene product suffering from contamination by oxygenates components and causing for lose production and plant upset of Polypropylene process plants. However, Multidimensional gas chromatography (MDGC) innovative analytical methodology is a chromatography technique used to separate complex samples, as mixing different functional group as Hydrocarbon and oxygenates compounds and have similar retention factors, by running the eluent through two or more columns instead of the customary single column. This analytical study striving to enhance the quality of Oxygenates analytical method, as monitoring the concentration of oxygenates with accurate and precise analytical method by utilizing multidimensional GC supported by Backflush technique and Flame Ionization Detector, which have high performance separation of hydrocarbon and Oxygenates; also improving the minimum detection limits (MDL) to detect the concentration <1.0 ppm. However different types of oxygenates as (Alcohols, Aldehyde, Ketones, Ester and Ether) may be determined in other Hydrocarbon streams asC3, C4-mix, until C12 mixture, supported by liquid injection auto-sampler.

Keywords: analytical chemistry, gas chromatography, petrochemicals, oxygenates

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Authors: Kai-Cheng Yang, Yen-Ling Chen, Er-Chieh Cho, Kuen-Chan Lee

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Titanium dioxide nanomaterials offer superior protection for human skin against the full spectrum of ultraviolet light. However, some literature reviews indicated that it might be associated with adverse effects such as cytotoxicity or reactive oxygen species (ROS) due to their nanoscale. The surface of fullerene is covered with π electrons constituting aromatic structures, which can effectively scavenge large amount of radicals. Unfortunately, fullerenes are poor solubility in water, severe aggregation, and toxicity in biological applications when dispersed in solvent have imposed the limitations to the use of fullerenes. Carboxyfullerene acts as the scavenger of radicals for several years. Some reports indicate that carboxyfullerene not only decrease the concentration of free radicals in ambience but also prevent cells from reducing the number or apoptosis under UV irradiation. The aim of this study is to decorate fullerene –C70-carboxylic acid (C70-COOH) on the surface of titanium dioxide nanoparticles (P25) for the purpose of scavenging ROS during the irradiation. The modified material is prepared through the esterification of C70-COOH with P25 (P25/C70-COOH). The binding edge and structure are studied by using Transmission electron microscope (TEM) and Fourier transform infrared (FTIR). The diameter of P25 is about 30 nm and C70-COOH is found to be conjugated on the edge of P25 in aggregation morphology with the size of ca. 100 nm. In the next step, the FTIR was used to confirm the binding structure between P25 and C70-COOH. There are two new peaks are shown at 1427 and 1720 cm-1 for P25/C70-COOH, resulting from the C–C stretch and C=O stretch formed during esterification with dilute sulfuric acid. The IR results further confirm the chemically bonded interaction between C70-COOH and P25. In order to provide the evidence of scavenging radical ability of P25/C70-COOH, we chose pyridoxine (Vit.B6) and terephthalic acid (TA) to react with singlet oxygen and hydroxyl radicals. We utilized these chemicals to observe the radicals scavenging statement via detecting the intensity of ultraviolet adsorption or fluorescence emission. The UV spectra are measured by using different concentration of C70-COOH modified P25 with 1mM pyridoxine under UV irradiation for various duration times. The results revealed that the concentration of pyridoxine was increased when cooperating with P25/C70-COOH after three hours as compared with control (only P25). It indicates fewer radicals could be reacted with pyridoxine because of the absorption via P25/C70-COOH. The fluorescence spectra are observed by measuring P25/C70-COOH with 1mM terephthalic acid under UV irradiation for various duration times. The fluorescence intensity of TAOH was decreased in ten minutes when cooperating with P25/C70-COOH. Here, it was found that the fluorescence intensity was increased after thirty minutes, which could be attributed to the saturation of C70-COOH in the absorption of radicals. However, the results showed that the modified P25/C70-COOH could reduce the radicals in the environment. Therefore, we expect that P25/C70-COOH is a potential materials in using for antioxidant.

Keywords: titanium dioxide, fullerene, radical scavenging activity, antioxidant

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Authors: Mary-Luz Olivares-Tenorio, Ruud Verkerk, Matthijs Dekker, Martinus A. J. S. van Boekel

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Cape gooseberry, the fruit of the plant Physalis peruviana L. has gained interest in research given its contents of promising health-promoting compounds like contents. The presence of carotenoids, ascorbic acid, minerals, polyphenols, vitamins and antioxidants. This project aims to study thermal stability of β-carotene, ascorbic acid, catechin and epicatechin and antioxidant activity in the matrix of the Cape Gooseberry. Fruits were obtained from a Colombian field in Cundinamarca. Ripeness stage was 4 (According to NTC 4580, corresponding to mature stage) at the moment of the experiment. The fruits have been subjected to temperatures of 40, 60, 80, 100 and 120°C for several times. β-Carotene, ascorbic acid, catechin and epicatechin content were assessed with HPLC and antioxidant activity with the DPPH method. β-Carotene was stable upon 100°C, and showed some degradation at 120°C. The same behavior was observed for epicatechin. Catechin increased during treatment at 40°C, at 60°C it remained stable and it showed degradation at 80°C, 100°C and 120°C that could be described by a second order kinetic model. Ascorbic acid was the most heat-sensitive of the analyzed compounds. It showed degradation at all studied temperatures, and could be described by a first order model. The activation energy for ascorbic acid degradation in cape gooseberry was 46.0 kJ/mol and its degradation rate coefficient at 100 °C was 6.53 x 10-3 s-1. The antioxidant activity declined for all studied temperatures. Results from this study showed that cape gooseberry is an important source of different health-promoting compounds and some of them are stable to heat. That makes this fruit a suitable raw material for processed products such as jam, juices and dehydrated fruit, giving the consumer a good intake of these compounds.

Keywords: goldenberry, health-promoting compounds, phytochemical, processing, heat treatment

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Authors: Stella Sten, Peter Hedström, Joakim Odqvist, Susanne Norgren

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Two functionally graded cemented carbide samples have been produced by local addition of Titanium carbide (TiC) to a pressed Tungsten carbide and Cobalt, WC-10 wt% Co, green body prior to sintering, with the aim of creating a gradient in both composition and grain size in the as-sintered component. The two samples differ only by the in-going WC particle size, where one sub-micron and one coarse WC particle size have been chosen for comparison. The produced sintered samples had a gradient, thus a non-homogenous structure. The Titanium (Ti), Cobalt (Co), and Carbon (C) concentration profiles have been investigated using SEM-EDS and WDS; in addition, the Vickers hardness profile has been measured. Moreover, the Ti concentration profile has been simulated using DICTRA software and compared with experimental results. The concentration and hardness profiles show a similar trend for both samples. Ti and C levels decrease, as expected from the area of TiC application, whereas Co increases towards the edge of the samples. The non-homogenous composition affects the number of stable phases and WC grain size evolution. The sample with finer in-going WC grain size shows a shorter gamma (γ) phase zone and a larger difference in WC grain size compared to the coarse-grained sample. Both samples show, independent of the composition, the presence of abnormally large grains.

Keywords: cemented carbide, functional gradient material, grain growth, sintering

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Authors: Asma Salman, Brian Gabbitas, Peng Cao, Deliang Zhang

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The performance of a coating is strongly dependent upon its microstructure, which in turn is dependent on the characteristics of the feedstock powder. This study involves the evaluation and performance of a titanium-based composite coating produced by the HVOF (high-velocity oxygen fuel) spraying method. The feedstock for making the composite coating was produced using high energy mechanical milling of TiO2 and Al powders followed by a combustion reaction. The characteristics of the feedstock powder were improved by treating it with an organic binder. Two types of coatings were produced using treated and untreated feedstock powders. The microstructures and characteristics of both types of coatings were studied, and their thermal shock resistance was accessed by dipping into molten aluminum. The results of this study showed that feedstock treatment did not have a significant effect on the microstructure of the coatings. However, it did affect the uniformity, thickness and surface roughness of the coating on the steel substrate. A coating produced by an untreated feedstock showed better thermal shock resistance in molten aluminum compared with the one produced by PVA (polyvinyl alcohol) treatment.

Keywords: coating, feedstock, powder processing, thermal shock resistance, thermally spraying

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Authors: Keivan Saeb, Azade Kakouei, Razieh Jafari Hajati, Khalil Pourshamsian, Babak Babakhani

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Urtica Diocia L. from the Urticaceae family is a plant of herbal value and of a noticeable distribution in the north of Iran. The growth of different plants in various natural environments and ecosystems seems to be affected by factors such as the height (from sea surface).To investigate the effect of height on Urtica Diocia L. medicine compounds in its natural environment, three areas with the height of zero, 800 and 1800m were selected.The samples were randomly gathered three times and were dried; also, their compounds was extracted using the Clivenger with the water-distilling method. To determine the medicine compounds, the GC-MS as well as the GC machines were used. The analysis of variance was done in the form of the random-full-block design. The results indicated that there was a significant difference between the percent of EOs in the selected heights; however, such difference was not significant within each height. From among the eight flavors of the study, the phytol compound was more in terms of percentage. By increasing the height the percent of EOs would decrease. lower heights could be considered most appropriate for producing the studied effective materials despite of the moistened climate and soil there.

Keywords: Urtica diocia L., height, EOs, medicine

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Authors: Huda Aldossari

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Members of the Brassicaceae family, such as rocket species, have high concentrations of glucosinolates (GLSs). GSLs and isothiocyanates (ITCs), the product of GLSs hydrolysis, are the most influential compounds that affect flavour in rocket species. Aside from their contribution to the flavour, GSLs and ITCs are of particular interest due to their potential ability to inhibit the growth of human pathogenic bacteria such as E. coli O157. Quantitative and qualitative analysis of glucosinolate compounds in rocket extracts was obtained by Liquid Chromatography-Mass Spectrometry (LC–MS).Each individual component of non-volatile GLSs and ITCs was isolated by High-Performance Liquid Chromatography (HPLC) fractionation. The identity and purity of each fraction were confirmed using Ultra High-Performance Liquid Chromatography (UPLC). The separation of glucosinolates in the complex rocket extractions was performed by optimizing a HPLC fractionation method through changing the mobile phase composition, solvent gradient, and the flow rate. As a result, six glucosinolates compounds (Glucosativin, 4-Methoxyglucobrassicin, Glucotropaeolin GTP, Glucoiberin GIB, Diglucothiobenin, and Sinigrin) have been isolated, identified and quantified in the complex samples. This step aims to evaluate the antibacterial activity of glucosinolates and their enzymatic hydrolysis against bacterial growth of E.coli k12. Therefore, fractions from this study will be used to determine the most active compounds by investigating the efficacy of each component of GLSs and ITCs at inhibiting bacterial growth.

Keywords: rocket, glucosinolates, E.coli k12., HPLC fractionatio

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Authors: Salma Mirza, Syeda Asma Naqvi, Khalid Mohammed Khan, M. Iqbal Choudhary

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In this study twenty-five (25) newly synthesized compounds substituted aryl thiazoles (SAT) 1-25 were synthesized, and in vitro cytotoxicity of these compounds was evaluated against four cancer cell lines namely, MCF-7 (ER+ve breast), MDA-MB-231 (ER-ve breast), HCT116 (colorectal), and, HeLa (cervical) and compared with the standard anticancer drug doxorubicin with IC50 value of 1.56 ± 0.05 μM. Among them, compounds 1, 4-8 and 19 were found to be active against all four cell lines. Compound 20 was found to be selectively active against MCF7 cells with IC50 value of 40.21 ± 4.15 µM, whereas compound 19 was active against only MCF7 and HeLa cells with IC50 values of 46.72 ± 1.8 and 19.86 ± 0.11 μM, respectively. These results suggest that aryl thiazoles 1 and 4 deserve to be investigated further in vivo as anti-cancer agents.

Keywords: anticancer agents, breast cancer cell lines (MCF7, MDA-MB-231), colorectal cancer cell line (HCT-116), cervical cancer cell line (HeLa), Thiazole derivatives

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Authors: Philip Edinger, Christian Ludwig

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The formation and control of tars remain one of the major challenges in the implementation of biomass gasification technologies. Robust, on-line analytical methods are needed to investigate the fate of tar compounds when different measures for their reduction are applied. This work establishes an on-line UV-Vis method, based on a liquid quench sampling system, to monitor tar compounds in biomass gasification processes. Recorded spectra from the liquid phase were analyzed for their tar composition by means of a classical least squares (CLS) and partial least squares (PLS) approach. This allowed for the detection of UV-Vis active tar compounds with detection limits in the low part per million by volume (ppmV) region. The developed method was then applied to two case studies. The first involved a lab-scale reactor, intended to investigate the decomposition of a limited number of tar compounds across a catalyst. The second study involved a gas scrubber as part of a pilot scale wood gasification plant. Tar compound quantification results showed good agreement with off-line based reference methods (GC-FID) when the complexity of tar composition was limited. The two case studies show that the developed method can provide rapid, qualitative information on the tar composition for the purpose of process monitoring. In cases with a limited number of tar species, quantitative information about the individual tar compound concentrations provides an additional benefit of the analytical method.

Keywords: biomass gasification, on-line, tar, UV-Vis

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Authors: Monika Sogani, Zainab Syed, Adrian C. Fisher

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Pollution of estrogenic compounds has caught the attention of researchers as the slight increase of estrogens in the water bodies has a significant impact on the aquatic system. They belong to a class of endocrine disrupting compounds (EDCs) and are able to mimic hormones or interfere with the action of endogenous hormones. The microbial electrochemical remediation system (MERS) is employed here for exploiting an electrophototrophic bacterium for evaluating the capacity of biodegradation of ethinylestradiol hormone (EE2) under anaerobic conditions with power generation. MERS using electro-phototrophic bacterium offers a tailored solution of wastewater treatment in a developing country like India which has a huge solar potential. It is a clean energy generating technology as they require only sunlight, water, nutrients, and carbon dioxide to operate. Its main feature that makes it superior over other technologies is that the main fuel for this MERS is sunlight which is indefinitely present. When grown in light with organic compounds, these photosynthetic bacteria generate ATP by cyclic photophosphorylation and use carbon compounds to make cell biomass (photoheterotrophic growth). These cells showed EE2 degradation and were able to generate hydrogen as part of the process of nitrogen fixation. The two designs of MERS were studied, and a maximum of 88.45% decrease in EE2 was seen in a total period of 14 days in the better design. This research provides a better insight into microbial electricity generation and self-sustaining wastewater treatment facilities. Such new models of waste treatment aiming waste to energy generation needs to be followed and implemented for building a resource efficient and sustainable economy.

Keywords: endocrine disrupting compounds, ethinylestradiol, microbial electrochemical remediation systems, wastewater treatment

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Authors: Jerman Madonsela, Wallace Matizamhuka, Akiko Yamamoto, Ronald Machaka, Brendon Shongwe

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In this study, biocompatibility evaluation of nanostructured near beta Ti-24Nb-4Zr-8Sn (Ti2448) alloy with non-toxic elements produced utilizing Spark plasma sintering (SPS) of very fine microsized powders attained through mechanical alloying was performed. The results were compared with pure titanium and Ti-6Al-4V (Ti64) alloy. Cell proliferation test was performed using murine osteoblastic cells, MC3T3-E1 at two cell densities; 400 and 4000 cells/mL for 7 days incubation. Pure titanium took a lead under both conditions suggesting that the presence of other oxide layers influence cell proliferation. No significant difference in cell proliferation was observed between Ti64 and Ti2448. Potentiodynamic measurement in Hanks, 0.9% NaCl and cell culture medium showed no distinct difference on the anodic polarization curves of the three alloys, indicating that the same anodic reaction occurred on their surface but with different rates. However, Ti2448 showed better corrosion resistance in cell culture medium with a slightly lower corrosion rate of 2.96 nA/cm2 compared to 4.86 nA/cm2 and 5.62 nA/cm2 of Ti and Ti64 respectively. Ti2448 adsorbed less protein as compared to Ti and Ti64 though no notable difference in surface wettability was observed.

Keywords: biocompatibility, osteoblast, corrosion, surface wettability, protein adsorption

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Authors: Seyedeh Bahar Hashemi, Alireza Rahimi, Mehdi Arjmand

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Food is the source of energy and growth through the breakdown of its vital components and plays a vital role in human health and nutrition. Many natural compounds found in plant and animal materials play a special role in biological systems and the origin of many such compounds directly or indirectly is algae. Algae is an enormous source of polysaccharides and have gained much interest in human flourishing. In this study, algae biomass extraction is conducted using deep eutectic-based solvents (NADES) and Ultrasound-assisted extraction (UAE). The aim of this research is to extract bioactive compounds including total carotenoid, antioxidant activity, and polyphenolic contents. For this purpose, the influence of three important extraction parameters namely, biomass-to-solvent ratio, temperature, and time are studied with respect to their impact on the recovery of carotenoids, and phenolics, and on the extracts’ antioxidant activity. Here we employ the Response Surface Methodology for the process optimization. The influence of the independent parameters on each dependent is determined through Analysis of Variance. Our results show that Ultrasound-assisted extraction (UAE) for 50 min is the best extraction condition, and proline:lactic acid (1:1) and choline chloride:urea (1:2) extracts show the highest total phenolic contents (50.00 ± 0.70 mgGAE/gdw) and antioxidant activity [60.00 ± 1.70 mgTE/gdw, 70.00 ± 0.90 mgTE/gdw in 2.2-diphenyl-1-picrylhydrazyl (DPPH), and 2.2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS)]. Our results confirm that the combination of UAE and NADES provides an excellent alternative to organic solvents for sustainable and green extraction and has huge potential for use in industrial applications involving the extraction of bioactive compounds from algae. This study is among the first attempts to optimize the effects of ultrasonic-assisted extraction, ultrasonic devices, and deep natural eutectic point and investigate their application in bioactive compounds extraction from algae. We also study the future perspective of ultrasound technology which helps to understand the complex mechanism of ultrasonic-assisted extraction and further guide its application in algae.

Keywords: natural deep eutectic solvents, ultrasound-assisted extraction, algae, antioxidant activity, phenolic compounds, carotenoids

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Authors: Fadwa Chtioui

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The field of endodontics has witnessed constant advancements in treatment methods and instrument design, particularly for nickel-titanium (NiTi) files. Despite these developments, it remains crucial for clinicians to have a thorough understanding of their characteristics and behavior to choose the appropriate instruments for different clinical and anatomical situations. Research Aim: The aim of this work is to study and discuss the impact of heat treatment developments on the properties of endodontic NiTi files, with the ultimate goal of providing ways to adapt these files to the anatomical features of dental roots. Methodology: This study involves both clinical cases and extensive bibliographic research. Findings: The study highlights the importance of heat treatment in the design and manufacture of NiTi files, as it significantly affects their physical and mechanical properties. It also provides insights into the ways in which NiTi files can be adapted to the complex geometries of dental roots for more effective endodontic treatments. Theoretical Importance: Theoretical implications of this study include a better understanding of the relationship between heat treatment and the properties of NiTi files, leading to improvements in both their manufacturing methods and clinical applications. Data Collection and Analysis Procedures: The data for this study was collected through clinical cases and an extensive review of relevant literature. Analysis was performed through qualitative and quantitative methods, examining the impact of heat treatment on the physical and mechanical properties of NiTi files. Questions Addressed: This study aims to answer questions concerning the properties of NiTi files and the impact of heat treatment on their behavior. It also seeks to examine ways in which these files can be adapted to complex dental root geometries for more effective endodontic treatments. Conclusion: In conclusion, this study emphasizes the importance of heat treatment in the design and manufacture of NiTi files, as it significantly impacts their physical and mechanical properties. Further research is necessary to explore additional methods for adapting NiTi files to the unique anatomies of dental roots to improve endodontic treatments further. Ultimately, this study provides valuable insights into the continued evolution of endodontic treatment and instrument design.

Keywords: endodontic files, nickel-titanium, tooth anatomy, heat treatment

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Authors: Richa Bhardwaj

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Tecomella undulata (Sm.) Seem is a monotypic genus belonging to family Bignoniaceae. The plant holds tremendous potential of medicinal value and has been traditionally used in various ailments like syphilis, leukoderma, blood disorders to name a few. The plant has gained prominence due to the presence of some prominent secondary metabolites. The present study focuses on the GC-MS analysis of leaf extracts of T. undulata which revealed the presence of certain bioactive compounds like stigmasterol, sitosterol, thiazoline, phytol, pthalic acid, methyl alpha ketopalmitate and so forth. A total of about 20 bioactive compounds were identified from the leaf extract spectra. Antimicrobial activity of the leaf extract was assayed against pathogenic bacteria and fungi. The alkaloids from leaf extracts showed antimicrobial activity against E.coli and B.subtilis. The flavonoids from leaves showed positive activity against Penicillium species and Candida albicans. The study thus infers that the presence of bioactive components may be the principle behind the antimicrobial property of different plant parts and therefore Tecomella forms a potential plant for herbal drug formulation.

Keywords: Tecomella undulata, bioactive compounds, GC-MS, antimicrobial activity

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Authors: Abdel-Tawab H. Mossa

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Synthetic pesticides are widely used in large-scale worldwide for control pests in agriculture and public health sectors in both developed and developing countries. Although the positive role of pesticides, they have many adverse toxic effects on humans, animals, and the ecosystem. Therefore, in the last few years, scientists have been searching for new active compounds from natural resources as an alternative to synthetic pesticides. Currently, many commercial natural pesticides are available commercially worldwide. These products are recommended for uses in organic farmers and considered as safe pesticides. This paper focuses on the adverse effects of natural pesticides on mammals. Available commercial pesticides in the market contain essential oils (e.g. pepper, cinnamon, and garlic), plant extracts, microorganism (e.g. bacteria, fungi or their toxin), mineral oils and some active compounds from natural recourses e.g. spinosad, neem, pyrethrum, rotenone, abamectin and other active compounds from essential oils (EOs). Some EOs components, e.g., thujone, pulegone, and thymol have high acute toxicity (LD50) is 87.5, 150 and 980 mg/kg. B.wt on mice, respectively. Natural pesticides such as spinosad, pyrethrum, neem, abamectin, and others have toxicological effects to mammals and ecosystem. These compounds were found to cause hematotoxicity, hepato-renal toxicity, biochemical alteration, reproductive toxicity, genotoxicity, and mutagenicity. It caused adverse effects on the ecosystem. Therefore, natural pesticides in general not safe and have high acute toxicity and can induce adverse effects at long-term exposure.

Keywords: natural pesticides, toxicity, safety, genotoxicity, ecosystem, biochemical

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Authors: C. C. Igwe, C. E. Ogbuadike

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Bryophyllum pinnatum is a tropical plant used by the indigenous people of South-East Nigeria as a medicinal plant for the treatment of skin ulcer and is being explored for the production of topical herbal skin ointments. This preliminary study involves the extraction and characterization of bioactive compounds from this plant for anti-skin ulcer, antimicrobial, and antioxidant activity, as well as formulating topical herbal medications for skin ulcer. Thus extraction, percentage yield, moisture content analysis, solvent-solvent fractionation and GC-MS has been carried out on processed leaves sample of B. pinnatum. GC-MS analysis revealed the presence of seven compounds, namely: 1-Octene, 3, 7-dimethyl, 1-Tridecene, E-14-Hexadecenal, 3-Eicosene (E)-, 11-Tricosene, 1-Tridecyn-4-ol and Butanamide. Standardized herbal products have been produced from B. pinnatum extracts. The products are being evaluated for safety and efficacy tests to ascertain their toxicity (if any), anti-ulcer, antibiotic and antioxidant properties. Further work is on-going to characterize the bioactive principles present in the plant extracts.

Keywords: anti-microbial, bioactive compounds, bryophyllum pinnatum, skin ulcer

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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: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

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Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

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Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri

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Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.

Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations

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Authors: Nahal Najafi, Afsaneh Yegdaneh, Sedigheh Saberi

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Introduction: Leishmaniasis poses a substantial global risk, affecting millions and resulting in thousands of cases each year in endemic regions. Challenges in current leishmaniasis treatments include drug resistance, high toxicity, and pancreatitis. Marine compounds, particularly brown algae, serve as a valuable source of inspiration for discovering treatments against Leishmania. Material and method: Padina pavonica was collected from the Persian Gulf. The seaweeds were dried and extracted with methanol: ethylacetate (1:1). The extract was partitioned to hexane (Hex), dicholoromethane (DCM), butanol, and water by Kupchan partitioning method. Hex partition was fractionated by silica gel column chromatography to 10 fractions (Fr. 1-10). Fr. 6 was further separated by the normal phase HPLC method to yield compounds 1-3. The structures of isolated compounds were elucidated by NMR, Mass, and other spectroscopic methods. Hex and DCM partitions, Fr. 6 and compounds 1-3, were tested for anti-leishmanicidal activity. RAW cell lines were cultured in enriched RPMI (10% FBS, 1% pen-strep) in a 37°C CO2 5% incubator, while promastigote cells were initially cultured in NNN culture and subsequently transferred to the aforementioned medium. Cytotoxicity was assessed using MTT tests, anti-promastigote activity was evaluated through Hemocytometer chamber promastigote counting, and the impact of amastigote damage was determined by counting amastigotes within 100 macrophages. Results: NMR and Mass identified isolated compounds as fucosterol and two sulfoquinovosyldiacylglycerols (SQDG). Among the samples tested, Fr.6 exhibited the highest cytotoxicity (CC50=60.24), while compound 2 showed the lowest cytotoxicity (CC50=21984). Compound 1 and dichloromethane fraction demonstrated the highest and lowest anti-promastigote activity (IC50=115.7, IC50=16.42, respectively), and compound 1 and hexane fraction exhibited the highest and lowest anti-amastigote activity (IC50=7.874, IC50=40.18, respectively). Conclusion: All six samples, including Hex and DCM partitions, Fr.6, and compounds 1-3, demonstrate a noteworthy correlation between rising concentration and time, with a statistically significant P-value of ≤0.05. Considering the higher selectivity index of compound 2 compared to others, it can be inferred that the presence of sulfur groups and unsaturated chains potentially contributes to these effects by impeding the DNA polymerase, which, of course, needs more research.

Keywords: Padina, leishmania, sulfoquinovosyldiacylglycerol, cytotoxicity

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Authors: Kobus-Cisowska Joanna, Flaczyk Ewa, Gramza-Michalowska Anna, Kmiecik Dominik, Przeor Monika, Marcinkowska Agata

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In recent years, proceed to the attractiveness of typical bakery products. Expanding the education and nutrition knowledge society will develop the production of functional foods, which has a positive impact on human health. Therefore, the aim of the present study was to evaluate the effect of the addition of white mulberry fruit on the content of biologically active compounds in the new designed functional bread premixes designed for selected disease: anemia, diabetes, obesity and cardiovascular disease. For flavonols and phenolic acids content UPLC was conducted, using an NovaPack C18 column and a gradient elution system. It was found that all attempts bread characterized by a high content of biologically active compounds: polyphenols, phenolic acids, and flavonoids. The highest total content of polyphenolic compounds found in the samples of bread for anemia, diabetes and cardiovascular disease both before and after storage. The analyzed sample differed in content of phenolic acids. The highest content of these compounds were found in samples of bread for anemia and diabetes. It was found that the analyzed sample contained phenolic acids that are derivatives of hydroxybenzoic and hydroxycinnamic acid. The new designed bread contained significant amounts of flavonols, of which the dominant was routine.

Keywords: mulberry, antioxidant, polyphenols, phenolic acids, flavonols

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Authors: R. Raudonis, L. Raudonė, V. Janulis, P. Viškelis

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Pharmacological and clinical studies demonstrated that phenolic compounds particularly flavonoids and phenolic acids are responsible for a wide spectrum of therapeutic activities. Flavonoids and phenolic acids are regarded as natural antioxidants that play an important role in protecting cells from oxidative stress. Qualitatively prepared dry extracts possess high stability and concentration of bio active compounds, facility of standardization and quality control. The aim of this work was to determine the phenolic and antioxidant profiles of Hippophaë rhamnoides L., Betula pendula Roth., Tilia cordata Mill., Sorbus aucuparia L. leaves dry extracts and to identify markers of antioxidant activity. Extracts were analyzed using high-performance liquid chromatography (HPLC) with FRAP post-column assay. Dry extracts are versatile forms possessing wide area of applications, final product ensure consistent phytochemical and functional properties. Seven flavonoids: rutin, hyperoside, isorhamnetin 3-O-rutinoside, isorhamnetin 3-O-glucoside, quercetin, kaempferol, isorhamnetin were identified in dry extract of Hippophaë rhamnoides L. leaves. Predominant compounds were flavonol glycosides which were chosen as markers for quantitative control of dry extracts. Chlorogenic acid, hyperoside, rutin, quercetin, isorhamnetin were prevailing compounds in Betula pendula Roth. leaves extract, whereas strongest ferric reducing activity was determined for chlorogenic acid and hyperoside. Notable amounts of protocatechuic acid and flavonol glycosides, rutin, hyperoside, quercitrin, isoquercitrin were identified in the chromatographic profile of Tilia cordata Mill. Neochlorogenic and chlorogenic acids were significantly dominant compounds in antioxidant profile in dry extract of Sorbus aucuparia L. leaves. Predominant compounds of antioxidant profiles could be proposed as functional markers of quality of phenolic rich raw materials. Dry extracts could be further used for manufacturing of pharmaceutical and nutraceuticals.

Keywords: dry extract, FRAP, antioxidant activity, phenolic

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Authors: Christy Rosaline, Rathankar Roa, Waheeta Hopper

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Persistence of tuberculosis, emergence of multidrug-resistance and extensively drug-resistant forms of the disease, has increased the interest in developing new antitubercular drugs. Developing inhibitors for 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis (MtbDAH7Ps), an enzyme involved in shikimate pathway, gives a selective target for antitubercular agents. MtbDAH7Ps was screened against ZINC database, and shortlisted compounds were subjected to induce fit docking. Prime/Molecular Mechanics Generalized Born Surface Area calculation was used to validate the binding energy of ligand-protein complex. Molecular Dynamics analysis for of the lead compounds–MtbDAH7Ps complexes showed that the backbone of MtbDAH7Ps in their complexes were stable. These results suggest that the shortlisted lead compounds ZINC04097114, ZINC15163225, ZINC16857013, ZINC06275603, and ZINC05331260 could be developed into novel drug leads to inhibit DAH7Ps in Mycobacterium tuberculosis.

Keywords: MtbDAH7Ps, Mycobacterium tuberculosis, HTVS, molecular dynamics

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Authors: Aleksandrs Kovalcuks, Mara Duma

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Egg yolk oil is a concentrated source of egg bioactive compounds, such as fat-soluble vitamins, phospholipids, cholesterol, carotenoids and others. To extract lipids and other fat-soluble nutrients from liquid egg yolk, a two-step extraction process involving polar (ethanol) and non-polar (hexane) solvents were used. This extraction technique was based on egg yolk bioactive compounds polarities, where non-polar compound was extracted into non-polar hexane, but polar in to polar alcohol/water phase. But many egg yolk bioactive compounds are not strongly polar or non-polar. Egg yolk phospholipids, cholesterol and pigments are amphipatic (have both polar and non-polar regions) and their behavior in ethanol/hexane solvent system is not clear. The aim of this study was to clarify the behavior of phospholipids, cholesterol and carotenoids during extraction of egg yolk oil with ethanol and hexane and determine the loss of these compounds in egg yolk oil. Egg yolks and egg yolk oil were analyzed for phospholipids (phosphatidylcholine (PC) and phosphatidylethanolamine (PE)), cholesterol and carotenoids (lutein, zeaxanthin, canthaxanthin and β-carotene) content using GC-FID and HPLC methods. PC and PE are polar lipids and were extracted into polar ethanol phase. Concentration of PC in ethanol was 97.89% and PE 99.81% from total egg yolk phospholipids. Due to cholesterol’s partial extraction into ethanol, cholesterol content in egg yolk oil was reduced in comparison to its total content presented in egg yolk lipids. The highest amount of lutein and zeaxanthin was concentrated in ethanol extract. The opposite situation was observed with canthaxanthin and β-carotene, which became the main pigments of egg yolk oil.

Keywords: cholesterol, egg yolk oil, lutein, phospholipids, solvent extraction

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