高等学校化学学报2011，Vol.32Issue(10)：2415-2420,6.
取代喹啉类化合物抗菌活性的定量构效关系及分子设计
QSAR and Molecular Design of Some Quinoline Derivatives as Antimicrobial
摘要
Abstract
The relationship between the structures and the antibacterial activities of 15 quinoline 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 activities of the compounds were determined by stepwise regression analysis, and then a QSAR model was established. The stability and predictive ability of the model were examined by "leave-one-out" (LOO) cross-validation method. The results suggest that the nucleophib'c frontier electron density of C5 atom(fN C5) and the bond order of C9-N1 (BC9-N1 ) are the predominant factors affecting antibacterial activity against 5. Aureus. The fitting correlation coefficient(R2) and the cross-validation coefficient(q2 ) values are 0. 814 and 0.734, respectively, showing this model with a good predictability. Based on this QSAR ( Quantitative structure-activity relationship ) study, four new compounds with high antibacterial activities were theoretically designed.关键词
喹啉/抗菌活性/金黄色葡萄球菌/密度泛函理论/定量构效关系Key words
Quinoline/ Antibacterial activity/ S. Aureus/ Density functional theory/ QSAR分类
化学化工引用本文复制引用
夏树伟,毛雅嫔,薛倩倩,于良民..取代喹啉类化合物抗菌活性的定量构效关系及分子设计[J].高等学校化学学报,2011,32(10):2415-2420,6.基金项目
国家自然科学基金(批准号:20677053)资助. （批准号:20677053）
