New 3-Hydroxypyridine-4-one Analogues: Their Synthesis, Antimicrobial Evaluation, Molecular Docking, and In Silico ADME Prediction.

IF 1.9 4区医学 Q3 CHEMISTRY, MEDICINAL Medicinal Chemistry Pub Date : 2024-01-01 DOI:10.2174/0115734064307744240523112710

Sara Sadeghian, Fateme Zare, Lotfollah Saghaie, Afshin Fassihi, Pooria Zare, Razieh Sabet

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Abstract

Introduction: Drug resistance to existing antimicrobial drugs has become a serious threat to human health, which highlights the need to develop new antimicrobial agents.

Methods: In this study, a new set of 3-hydroxypyridine-4-one derivatives (6a-j) was synthesized, and the antimicrobial effects of these derivatives were evaluated against a variety of microorganisms using the microdilution method. The antimicrobial evaluation indicated that compound 6c, with an electron-donating group -OCH₃ at the meta position of the phenyl ring, was the most active compound against S. aureus and E. coli species with an MIC value of 32 μg/mL. Compound 6c was more potent than ampicillin as a reference drug.

Results: The in vitro antifungal results showed that the studied derivatives had moderate effects (MIC = 128-512 μg/mL) against C. albicans and A. niger species. The molecular modeling studies revealed the possible mechanism and suitable interactions of these derivatives with the target protein.

Conclusion: The obtained biological results offer valuable insights into the design of more effective antimicrobial agents.

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新的 3-羟基吡啶-4-酮类似物：它们的合成、抗菌评估、分子对接和硅烷 ADME 预测。

简介：现有抗菌药物的耐药性已严重威胁到人类健康：现有抗菌药物的耐药性已严重威胁到人类健康，因此需要开发新的抗菌药物：本研究合成了一组新的 3-羟基吡啶-4-酮衍生物（6a-j），并利用微稀释法评估了这些衍生物对多种微生物的抗菌效果。抗菌评估结果表明，化合物 6c 的苯环元位上有一个电子供能基团 -OCH3，是对金黄色葡萄球菌和大肠杆菌最有效的化合物，其 MIC 值为 32 μg/mL。化合物 6c 比作为参考药物的氨苄西林更有效：体外抗真菌结果表明，所研究的衍生物对白僵菌和黑僵菌具有中等效果（MIC = 128-512 μg/mL）。分子建模研究揭示了这些衍生物与目标蛋白质的可能机制和适当的相互作用：结论：所获得的生物学结果为设计更有效的抗菌剂提供了宝贵的启示。

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来源期刊

Medicinal Chemistry 医学-医药化学

CiteScore

4.30

自引率

4.30%

发文量

109

审稿时长

12 months

期刊介绍： Aims & Scope Medicinal Chemistry a peer-reviewed journal, aims to cover all the latest outstanding developments in medicinal chemistry and rational drug design. The journal publishes original research, mini-review articles and guest edited thematic issues covering recent research and developments in the field. Articles are published rapidly by taking full advantage of Internet technology for both the submission and peer review of manuscripts. Medicinal Chemistry is an essential journal for all involved in drug design and discovery.