Molecular Simulation Study on Bentysrepinine Metabolites Improving Binding Affinity of HBV DNA Polymerase
| Autor: | Changxiao Liu, Shiqi Dong, Min Gong, Ya-zhuo Li, Guangyi Liang, Yu-li Wang, Fan-cui Meng, Huirong Fan |
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| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
Pharmacology Hepatitis B virus biology Traditional medicine DNA polymerase business.industry Molecular simulation medicine.disease_cause Bentysrepinine Hbv dna polymerase Hydrophobic effect 03 medical and health sciences 030104 developmental biology Complementary and alternative medicine Biochemistry Docking (molecular) biology.protein medicine Pharmacology (medical) business Polymerase |
| Zdroj: | Chinese Herbal Medicines. 8:139-142 |
| ISSN: | 1674-6384 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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