通过点击化学合成 1,2,3-三唑附属苯并噻嗪酮衍生物并进行生物学评估

IF 1.7 3区 化学 Q3 CHEMISTRY, ORGANIC Current Organic Chemistry Pub Date : 2024-07-10 DOI:10.2174/0113852728316869240626060258
Satish V. Akolkar, Mubarak H. Shaikh, Amol A. Nagargoje, Jaiprakash N. Sangshetti, Manoj G. Damale, Bapurao B. Shingate
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引用次数: 0

摘要

:在目前的工作中,我们创造了新型 1,2,3- 三唑基苯并噻嗪酮衍生物。对所制化合物的体外抗氧化、抗真菌和抗结核性能进行了评估。此外,还对细胞色素 P450 羊毛甾醇 14α-demethylase 活性位点进行了模拟分子对接分析,以阐明该酶与合成的苯并噻嗪酮衍生物的结合亲和力和相互作用。分子对接数据表明,这些化合物的抗真菌活性与结合得分之间存在明显的相关性。根据体外和硅学研究的结果,合成的基于 1,2,3-三唑的苯并噻嗪酮衍生物可能符合创造新型抗真菌药物的结构标准:对合成的衍生物进行了体外抗真菌、抗结核和抗氧化活性评估。此外,还针对细胞色素 P450 羊毛甾醇 14α-脱甲基酶的活性位点进行了硅学分子对接研究,以阐明酶与合成的苯并噻嗪酮衍生物的结合亲和力和结合相互作用。分子对接数据表明,这些分子的结合得分与抗真菌活性之间存在显著关系。体外和硅学研究结果表明,合成的 1,2,3-三唑基苯并噻嗪酮衍生物可能符合开发新型抗真菌剂的结构要求。
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Synthesis and Biological Evaluation of 1,2,3-Triazole Appended Benzothiazinone Derivatives via Click Chemistry
: We have created novel 1,2,3-triazole-based benzothiazinone derivatives in the current work. The produced compounds' in vitro antioxidant, antifungal, and antitubercular properties were assessed. Moreover, a simulated molecular docking analysis was conducted on the cytochrome P450 lanosterol 14α-demethylase active site to elucidate the enzyme's binding affinity and interactions with synthesised benzothiazinone derivatives. A notable correlation between these compounds' antifungal activity and binding score was indicated by molecular docking data. The synthetic 1,2,3-triazole-based benzothiazinone derivatives may satisfy the structural criteria for creating novel antifungal drugs, according to the results of the in vitro and in silico investigations. result: The synthesized derivatives were evaluated for in vitro antifungal, Antitubercular and antioxidant activity. Furthermore, an in silico molecular docking study was performed against the active site of cytochrome P450 lanosterol 14α-demethylase to explicate the binding affinity and binding interactions of enzyme and synthesized benzothiazinone derivatives. Molecular docking data suggested a significant relationship between the binding score and antifungal activity for these molecules. The findings of the in vitro and in silico studies indicate that the synthesized 1,2,3-triazole-based benzothiazinone derivatives may meet the structural requirements for developing new antifungal agents.
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来源期刊
Current Organic Chemistry
Current Organic Chemistry 化学-有机化学
CiteScore
3.70
自引率
7.70%
发文量
76
审稿时长
1 months
期刊介绍: Current Organic Chemistry aims to provide in-depth/mini reviews on the current progress in various fields related to organic chemistry including bioorganic chemistry, organo-metallic chemistry, asymmetric synthesis, heterocyclic chemistry, natural product chemistry, catalytic and green chemistry, suitable aspects of medicinal chemistry and polymer chemistry, as well as analytical methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by chosen experts who are internationally known for their eminent research contributions. The Journal also accepts high quality research papers focusing on hot topics, highlights and letters besides thematic issues in these fields. Current Organic Chemistry should prove to be of great interest to organic chemists in academia and industry, who wish to keep abreast with recent developments in key fields of organic chemistry.
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