Synthesis,3D-QSAR and Molecular Docking of Hydroxamate Inhibitors

作     者：WU Kaiyue DUAN Wengui MA Xianli LIN Guishan CUI Yucheng QIN Liqing 吴凯越;段文贵;马献力;林桂汕;崔玉成;秦丽清

作者机构：School of Chemistry and Chemical EngineeringGuangxi UniversityGuangxi Colleges and Universities Key Laboratory of Applied Chemistry Technology and Resource DevelopmentNanning 530004China 

基　　金：国家自然科学基金资助项目(32260366) 

出 版 物：《林产化学与工业》 (Chemistry and Industry of Forest Products)

年 卷 期：2024年第44卷第6期

页      码：83-95页

摘      要：In search of natural renewable resource-based bioactive molecules,20 hydroxamate inhibitors were designed and synthesized using cinamaldehyde as the starting *** structures were characterized by FT-IR,^(1)HNMR,^(13)C NMR,and *** in vitro antifungal activity of the target compounds against 8 tested fungi was preliminarily evaluated by the agar dilution *** bioassay results revealed that at the concentration of 50 mg/L,the target compounds exhibited certain inhibitory activity against 8 tested fungi,in which compounds 5r(R=o,o-Cl),5c(R=m-F),5b(R=o-F)and 5p(R=o,p-Cl)displayed better inhibitory activity of 93.3%,76.8%,75.3%and 72.3%,respectively,against *** than that of the positive control *** the same time,3D-quantitative structure-activity relationship(3D-QSAR)study was carried out to explore the relationship of the molecular structures with their antifungal activity against *** a reasonable and effective 3D-QSAR model(r^(2)=0.980,q^(2)=0.501)has been ***,molecular docking was also performed to reveal the binding mode of the target compound 5r(R=o,o-Cl)with succinate dehydrogenase(SDH).It was found that compound 5r could be well embedded in the active pocket of the receptor *** showed a similar mode with SDH inhibitors(SDHI)carboxin.

主 题 词：hydroxamate antifungal activity 3D-QSAR molecular docking 

学科分类：082903[082903] 08[工学] 0829[工学-安全科学与工程类] 

核心收录：

D　O　I：10.3969/j.issn.0253-2417.2024.06.010

馆 藏 号：203156662...