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Open Access Article | |
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Study of the chemical content of organic extracts of the Syrian plant Artemisia herba-alba using GC-MS technology
, Online first: June, 2024 Hadi Aqel Khdera and Sawsan Youseff Saad ![]() |
Abstract: Artemisia herba-alba is a perennial herbaceous plant belonging to the Asteraceae family. It is used in folk medicine to treat many nervous and digestive disorders, as well as diabetes. It possesses antioxidant, antifungal and anti-inflammatory properties. The chemical composition of the organic extracts obtained from the leaves of the Syrian Artemisia herba-alba plant was analysed using a Soxhlet extraction device and three solvents with varying degrees of polarity (petroleum ether, chloroform and ethyl acetate). The chemical constituents of the three extracts were determined using GC/MS technology. In the petroleum ether extract (Ah1), 38 compounds were identified, while the chloroform extract (Ah2) contained 39 compounds, and the ethyl acetate extract (Ah3) contained 45 compounds. The most significant compounds in the Ah1 extract were longiverbenone (23.9%), heneicosane (18.2%), 3,3,6-trimethyl-1,5-heptadien-4-one (16.5%), caryophyllene oxide (5.8%), and octacosane (4.6%). In the Ah2 extract, the main constituents were dioctyl hexanedioate (13.2%), (Z,Z) 9,12-octadecadienoyl chloride (7.3%), and (-)-spathulenol (7.1%). The primary compounds in the Ah3 extract were pentanoic acid (9.5%), geranyl isovalerate (9.3%), 2-butyl-1-octanol (7.5%), and 1-heptadecene (6.4%). DOI: 10.5267/j.ccl.2024.6.005 Keywords: Artemisia herba-alba, GC/MS, Oxygenated monoterpenes, Hydrocarbon monoterpenes, Oxygenated sesquiterpene | |
Open Access Article | |
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The use of combined machine learning and in-silico molecular approaches for the study and the prediction of anti-HIV activity
, Online first: June, 2024 Mohamed Ouabane, Zouhir Dichane, Marwa Alaqarbeh, Radwan Alnajjar, Chakib Sekkate, Tahar Lakhlifi and Mohammed Bouachrine ![]() |
Abstract: While the number of AIDS-related deaths continues to rise, efforts have been made to transform the disease into a manageable chronic condition. HIV protease inhibitors have become central to combination therapy. As a result, these inhibitors have become a major focus of anti-HIV drug development. This research takes a data-driven approach to drug development through the use of quantitative structure-activity relationship (QSAR) analysis. A dataset of 450 anti-HIV drugs was used to construct and validate models. Using extensive validation methods and various machine learning algorithms, the results clearly showed that the "ET" regression outperformed the other models (“XGB”, “LGBM”, “DT”, “RF”, “GB”, “Bag”, and “HGB”) in terms of goodness of fit, predictivity, generalizability, and model robustness. Promising compounds were subjected to molecular docking and molecular dynamics simulation, resulting in drugs with favourable pharmacokinetic and pharmacodynamic properties that consistently interact with the therapeutic target. DOI: 10.5267/j.ccl.2024.6.004 Keywords: Anti-HIV, Machine Learning, QSAR, Docking, MD Simulation | |
Open Access Article | |
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Synthesis of 2-R-5-amino-4-(1H-tetrazol-5-yl)-1,3-oxazoles from 2-R-5-amino-1,3-oxazole-4-carbonitriles
, Online first: June, 2024 Oleh Shablykin, Egor Herasymov, Olga Shablykina and Andrii Kozytskyi ![]() |
Abstract: This short communication reports about new 5-amino-4-(1H-tetrazol-5-yl)-1,3-oxazoles which were synthesized by [3+2] cycloaddition of 2-R-5-amino-1,3-oxazole-4-carbonitriles and trimethylsilyl azide with dibutyltin oxide present. The reaction conditions provided high yields of the products, and were tolerant to some active functional fragments in the oxazole substituents (amino, amido, and hydroxy group). In the case of 2-((4-cyano-2-phenyloxazol-5-yl)amino)-N-methylacetamide the by-product (N-((1-(2-(methylamino)-2-oxoethyl)-1H-tetrazol-5-yl)(1H-tetrazol-5-yl)methyl)-benzamide) was formed together with the expected tetrazolyloxazole. DOI: 10.5267/j.ccl.2024.6.003 Keywords: 5-amino-1,3-oxazole-4-carbonitriles, Trimethylsilyl azide [3+2] cycloaddition, Recyclization, 5-R-tetrazoles |
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