Computational Study for the Evaluation of Drug Candidature of the Most Abundant Molecules from Vitex agnus-castus L. for Inhibition of HBV Capsid and X Proteins

Hepatitis B virus (HBV) infection is one of the main sources of liver disease. In this study, we use computation methods to evaluate the drug candidature of the most abundant molecules from Vitex agnus L for the inhibition of HBV capsid protein and X protein. Molecular docking analyses were performed, using Autodock Vina, PKCSM and SwissADME were used to calculate ADMET. The results showed that the free binding energy for all tested molecules is better than that of Tenofovir disoproxil, a drug used to treat HBV, using capsid protein and protein X as a target. These results indicate that these ligands bind favorably to the binding site of HBV capsid protein and protein X, which may be considered a potential ligand for treating HBV-related diseases.