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Molecular docking of HBXIP with Chemical Analogues in comparison with Epicatechin

Background: HBXIP is an oncogenic viral protein binds to HBx leading to Hepatocellular carcinoma. The main aim of the present study is to target the HBXIP with commercial available antiviral and anticancer drugs comparing it with Epicatechin phytochemical. Methodology: HBXIP structure was retrieved from Protein Databank named 3MSH. The molecules were retrieved from ChemSpider, and generated using ISIS Draw. ADME and Toxicity of the chemical compounds were studied using Accelerys TopKat. Then the interaction of the compounds targeted to HBXIP was studied using Docking using Accelerys Discovery Studio. Conclusion: Final results were compared to the phytochemical Epicatechin interactions. This study is useful for development of Prodrug against HBXIP to inhibit the binding of HBXIP to HBx.

Author(s): V. Sathya, N. Soumya1, V. K. Gopalakrishnan2

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