中国海洋大学学报（自然科学版）2011，Vol.41Issue(12)：75-80,6.
取代异噻唑啉酮类化合物抗菌活性的定量构效关系研究
QSAR Studie of Antibacterial Activity of Isothiazolone Derivatives
摘要
Abstract
The relationship between structure and antibacterial activity of 18 isothiazolone derivatives was studied by density functional theory (DFT) at the B3LYP/6-31G (d, p) basis set and stepwise multiple linear regression analysis (SMLR) method. The main independent factors which affected the activity of the compounds were determined by stepwise regression analysis, then a QSAR model was established. The result suggested that the nucleophilic frontier electron density of C(5) atom (fNC(5)), the bond order of S(l)-N(2) (BS(1)-N(2)) were the predominant factors affecting antibacterial activity against E. Coil. The obtained QSAR model could provide theory reference to design isothiazolones with stronger antibacterial activity.关键词
异噻唑啉酮/抗菌活性/大肠杆菌/密度泛函(DFT)/定量构效关系(QSAR)Key words
isothiazolone/ antibacterial activity/ E. Coil/ density functional theory(DFT)/ quantitative structure activity relationship (QSAR)分类
化学化工引用本文复制引用
毛雅嫔,吴晓静,夏树伟,于良民..取代异噻唑啉酮类化合物抗菌活性的定量构效关系研究[J].中国海洋大学学报（自然科学版）,2011,41(12):75-80,6.基金项目
国家自然科学基金项目(20677053)资助 （20677053）
