3D-QSAR Analysis of a Series of Dihydroquinolizinone Derivatives as a Hepatitis B Virus Expression Inhibitor  

作　　者：LIU Wen-Guang HONG Dan-Feng XI Chang-Cheng MA Chao XIONG Fei ZHANG Shu-Ping 刘文广;洪丹凤;习长城;马超;熊非;张淑平(Department of Chemistry,University of Shanghai for Science and Technology,Shanghai 200093,China)

机构地区：[1]Department of Chemistry,University of Shanghai for Science and Technology,Shanghai 200093,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第9期1615-1626,1554,共13页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(Nos.81172918 and 51707122)。

摘　　要：In this study,we explored a three-dimensional quantitative structure-activity relationship(3D-QSAR)model of 63 HBV viral gene expression inhibitors containing dihydroquinolizinones.Two high predictive QSAR models have been built,including comparative molecular field analysis(CoMFA)and comparative molecular similarity indices analysis(CoMSIA).The internal validation parameter(CoMFA,q2=0.701,r2=0.999;CoMSIA,q2=0.721,r2=0.998)and external validation parameter(CoMFA,r2pred=0.999;CoMSIA,r2pred=0.999)indicated that the models have good predictive abilities and significant statistical reliability.We designed several molecules with potentially higher predicted activity on the basis of the result of the models.This work might provide useful information to design novel HBV viral gene expression inhibitors.

关 键 词：3D-QSAR COMFA COMSIA dihydroquinolizinones HBV 

分 类 号：TQ460.1[化学工程—制药化工]