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

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, q(2) = 0.701, r(2) = 0.999; CoMSIA, q(2) = 0.721, r(2) = 0.998) and external validation parameter (CoMFA, r(pred)( = 0.999)(2); CoMSIA, r(pred) (2)(= 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.