Molecular Simulation Study on Bentysrepinine Metabolites Improving Binding Affinity of HBV DNA Polymerase
10.1016/S1674-6384(16)60023-0
- Author:
Min GONG
1
Author Information
1. Department of Oncology, University of Oxford
- Publication Type:Journal Article
- Keywords:
Bentysrepinine;
Hepatitis B virus;
Molecular docking;
Polymerase;
Repensine
- From:
Chinese Herbal Medicines
2016;8(2):139-142
- CountryChina
- Language:Chinese
-
Abstract:
Objective: 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.
