Quinoline Ring Derivatives as Potent Integrase Inhibitors Using Ligand-based Modeling Studies
SUN Xiao-hui
GUAN Jian-qing
TAN Jian-jun
LIU Chang
WANG Cun-xin
摘要：Integrase has become an attractive target for the design of anti-HIV inhibitor because it plays a quite important role in the process of HIV-1 virus replicationThe quinoline ring derivatives, which have the similar pharmacophore toβ-diketoacids, are the kind of integrase inhibitor with highly antiviral activityA series of quinoline ring derivatives were analyzed by the comparative molecular field analysis (CoMFA), comparative molecular similarity induces analysis (CoMSIA) and Topomer CoMFA methodsFirstly, we chose 77 compounds from former papers as a dataset, followed by dividing it into the training set and test set randomlyThen, we constructed predictive models of CoMFA, CoMSIA and Topomer CoMFA, respectivelyThe CoMFA yielded the best cross-validated model with a q2=0.758, non-cross-validated r 2=0.988The CoMSIA model yielded a q2=0.701 and r2=0.986 while the Topomer CoMFA model has q2=0.661 and r2=0.966Through verification, these results suggested a strong predictive ability to the design of novel highly active HIV-1 integrase inhibitors for therapy .
机标关键词：integrase inhibitorspredictive modelsfield analysistest set
分类号：TQ225.2(基本有机化学工业)
论文发表日期：2015-01-01
页数：7( 33-39 )
英文信息