Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus  

作　　者：Hui ZHANG Lu ZHANG Li-juan PENG Xiao-wu DONG Di WU Vivian Chi-Hua WU Feng-qin FENG 

机构地区：[1]Department of Food Science and Nutrition,Zhejiang University,Hangzhou 310058,China [2]ZJU-ENS Joint Laboratory of Medicinal Chemistry,College of Pharmaceutical Sciences,Zhejiang University,Hangzhou 310058,China [3]Department of Food Science and Human Nutrition,University of Maine,Orono 04469,USA

出　　处：《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》2012年第2期83-93,共11页浙江大学学报（英文版）B辑（生物医学与生物技术）

基　　金：Project(No.31071501)supported by the National Natural Science Foundation of China

摘　　要：Fatty acids and derivatives(FADs)are resources for natural antimicrobials.In order to screen for additional potent antimicrobial agents,the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay.Monoglycerides of fatty acids were the most potent class of fatty acids,among which monotridecanoin possessed the most potent antimicrobial activity.The conventional quantitative structure-activity relationship(QSAR)and comparative molecular field analysis(CoMFA)were performed to establish two statistically reliable models(conventional QSAR:R2=0.942,Q 2 LOO=0.910;CoMFA:R 2=0.979,Q 2=0.588,respectively).Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structureactivity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents.Fatty acids and derivatives （FADs） are resources for natural antimicrobials. In order to screen for additional potent antimicrobial agents, the antimicrobial activities of FADs against Staphylococcus aureus were examined using a microplate assay. Monoglycerides of fatty acids were the most potent class of fatty acids, among which monotridecanoin possessed the most potent antimicrobial activity. The conventional quantitative structure-activity relationship （QSAR） and comparative molecular field analysis （CoMFA） were performed to establish two statistically reliable models （conventional QSAR： R2=0.942, Q2Loo=0.910; CoMFA： ,R2=0.979, Q2=0.588, respectively）. Improved forecasting can be achieved by the combination of these two models that provide a good insight into the structureactivity relationships of the FADs and that may be useful to design new FADs as antimicrobial agents.

关 键 词：Fatty acid derivatives Quantitative structure-activity relationship Comparative molecular field analysis Antimicrobial activity 

分 类 号：TS221[轻工技术与工程—粮食、油脂及植物蛋白工程]