Computational Studies and Molecular Dynamic Simulation to Design Lead Compounds for Hepatitis B Virus

Objective/Background: A novel approach to develop anti-Hepatitis B Virus (HBV) by computational studies is proposed. Methodology: It used active compounds as the standard ligand. There are six parameters such as docking score, molecular weight, log P, Polarizability, Polar Surface (2D) and Molecular Surface (3D) that analyzed by software. Result and Discussion: The result of virtual screening can be used as a reference to calculate IC50 prediction of quinine and Gallic acid derivative compounds. Optimization of compounds structure geometry was using software Marvin Sketch 6.0.1. Meanwhile, virtual docking process to HBV capsid Y132A mutant (PDB ID: 5E0I) was using Autodock4, Auto dock Vina, and Plant. Result: The lowest IC50 prediction is gallic acid (64.1 μM) that had hydrogen and polar interaction for 20 ns. Conclusion: These computational studies not only shed light on understanding the IC50 prediction of the replication of the viral core protein inhibition, but also the stability of each interaction that inhibits of the viral core protein replication.