抗菌剂
化学
立体化学
最小抑制浓度
对接(动物)
抗菌活性
白色念珠菌
蛋白质数据库
药代动力学
组合化学
细菌
药理学
有机化学
微生物学
生物
护理部
医学
遗传学
作者
Heng Wu,Haiqing Zhao,L. Tong,Baoxing Xie,Chao Niu,Haji Akber Aisa
出处
期刊:Medicinal Chemistry
日期:2023-08-01
卷期号:19 (7): 686-703
被引量:1
标识
DOI:10.2174/1573406419666230203105246
摘要
Introduction: Based on bioactive group splicing, classical bioisosterism, and the rule of alkene insertion, forty-eight aurone, and indanone derivatives were designed and synthesized. They were evaluated for inhibitory activity against C. albicans, E. coli, and S. aureus. Among them, thirty compounds exhibited moderate to excellent antibacterial activity. Method: The maximum circle of inhibition was 18 mm (compounds B15, B16, and E7), and the minimum values of MIC and MBC were respectively 15.625 μM (compounds A5 and D2) and 62.5 μM (compounds A6, A8, and E7). Results: The SAR showed that aurone and indanone derivatives could strongly inhibit the growth of Gram-positive bacteria. The introduction of electron-withdrawing groups or hydroxyl is beneficial to the activity. It was exciting that the 3-phenylallylbenzofuranone and 3-allylindanone skeletons with antimicrobial activity were first reported in this study. Compounds A5 and E7 were selected for molecular docking studies with targets MetRS (PBD: 7WPI) and PBP (PDB: 6C3K) to determine the binding interactions at the active site. Conclusion: On this basis, the physicochemical and pharmacological properties of the compounds were predicted and analyzed. The influence of these properties on antimicrobial activity and their implications for subsequent work were discussed. The ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions showed that most of the compounds had good pharmacokinetic profiles and high safety profiles.
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