二氮杂卓和氧氮杂卓磺胺类药物的设计、合成和计算分析(分子对接、DFT、MEP、RDG、ELF):体外和体内抗炎、抗菌和细胞毒性预测的生物学评估。

IF 3.9 2区 化学 Q2 CHEMISTRY, APPLIED
Sangar Ali Hassan, Dara Muhammed Aziz, Dana Ali Kader, Shwana Muhamad Rasul, Meer Ali Muhamad, Alla Ahmad Muhammedamin
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引用次数: 0

摘要

我们报告了重氮杂环庚烷和草氮杂环庚烷衍生物的合成和广泛表征,以及它们的生物学评估。我们对这些化合物进行了体外和体内抗菌、抗炎和抗癌活性评估。在合成的分子中,化合物 5b 对金黄色葡萄球菌和表皮葡萄球菌具有显著的抗菌活性,其 MIC 值分别为 20 和 40 μg/mL。此外,5b 在体外和体内都表现出了强大的抗炎作用。为了了解电子分布和分子相互作用,研究人员进行了高级计算研究,包括 DFT、MEP、RDG 和 ELF 分析。利用 PASS 和 pkCSM 平台进一步预测了这些衍生物的生物活性和理化性质,强调了它们作为药物开发先导分子的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Design, synthesis, and computational analysis (molecular docking, DFT, MEP, RDG, ELF) of diazepine and oxazepine sulfonamides: biological evaluation for in vitro and in vivo anti-inflammatory, antimicrobial, and cytotoxicity predictions.

We report the synthesis and extensive characterization of Diazepane and Oxazepane derivatives, followed by their biological evaluation. These compounds were assessed for in vitro and in vivo antimicrobial, anti-inflammatory, and anticancer activities. Among the synthesized molecules, compound 5b demonstrated remarkable antibacterial activity against Staphylococcus aureus and Staphylococcus epidermidis with MIC values of 20 and 40 μg/mL, respectively. Additionally, 5b exhibited potent anti-inflammatory effects both in vitro and in vivo. Advanced computational studies, including DFT, MEP, RDG, and ELF analyses, were performed to understand the electronic distribution and molecular interactions. The bioactivity and physicochemical properties of these derivatives were further predicted using PASS and pkCSM platforms, emphasizing their potential as promising lead molecules in drug development.

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来源期刊
Molecular Diversity
Molecular Diversity 化学-化学综合
CiteScore
7.30
自引率
7.90%
发文量
219
审稿时长
2.7 months
期刊介绍: Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;
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