Molecular Simulation Study on Bentysrepinine Metabolites Improving Binding Affinity of HBV DNA Polymerase

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• 作者：Min Gong^a ; ^b ; ^c ; Fan-cui Meng^b ; Hui-rong Fan^d ; ^e ; Shi-qi Dong^d ; ^f ; Yu-li Wang^b ; Ya-zhuo Li^d ; Guang-yi Liang^g ; Chang-xiao Liu^d ; ^{liuchangxiao@163.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：bentysrepinine ; hepatitis B virus ; molecular docking ; polymerase ; repensine
• 刊名：Chinese Herbal Medicines
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：8
• 期：2
• 页码：139-142
• 全文大小：687 K

文摘

To study the effect of bentysrepinine (Y101) metabolites on improving binding affinity of HBV DNA polymerase.

Methods

The binding mode of Y101 and its metabolites with DNA polymerase has been driven by hydrophobic interaction.

Results

Two compounds, T2 and T4, exhibited the improvement of the binding affinity to HBV DNA polymerase protein, which suggests that the inhibitory activity against HBV DNA polymerase protein can be enhanced.

Conclusion

The variant docking poses of T2 and T4 might imply the novel recognition of inhibitory effects of T2 and T4, in comparison with Y101.