Citation: Wen-Guang LIU, Dan-Feng HONG, Chang-Cheng XI, Chao MA, Fei XIONG, Shu-Ping ZHANG. 3D-QSAR Analysis of a Series of Dihydroquinolizinone Derivatives as a Hepatitis B Virus Expression Inhibitor[J]. Chinese Journal of Structural Chemistry, ;2020, 39(9): 1615-1626. doi: 10.14102/j.cnki.0254-5861.2011-2661 shu

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

Department of Chemistry, University of Shanghai for Science and Technology, Shanghai 200093, China

Corresponding author: Fei XIONG, fxiong@usst.edu.cn
Received Date: 7 November 2019
Accepted Date: 16 December 2019

Fund Project: the National Natural Science Foundation of China 81172918the National Natural Science Foundation of China 51707122

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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, r_{pred = 0.999}²; CoMSIA, r_{pred = 0.999}²) 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.
- 3D-QSAR,
- CoMFA,
- CoMSIA,
- dihydroquinolizinones,
- HBV
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