Computational drug discovery against Hepatitis B Virus Core Protein

Abstract

Hepatitis B virus infection has been a major global health concern today.The present available drugs are not able to cure the hepatitis B completely.So the scientific community in world are in search of new drugs that can fulfill the void of existing non performing drugs. The problem of the low efficacy of present drugs and development of new resistant mutant virus needs to be solved immediately for the advancement in the cure of hepatitis B infected patients. Traditional drug discovery process is time and money consuming process so computer aided drug designing can be a good alternative for drug discovery process. In this study ligand library from different databases like asinex, zinc15, selleckchem are used.Ligands from these databases are screened for ADMET properties in order to ensure the drugability characters. The selected ligands are subjected to molecular docking purpose with the target protein i.e. hepatitis B core protein under the PDB name 5T2P .The ligands that have higher binding affinity with target protein was selected for further screening .hMAT1A screening was done with selected ligands to ensure that selected lead molecules donot harm liver.The lead compounds was selected after hMAT1A screening and subjected to density function theory to study its chemical properties computationally. Benzofuranonesshows the higher binding affinity with target protein and selected as lead molecules after hMAT1A screening. Keywords: ADMET, CADD, Molecular Docking, Lead compound, FDA, hMAT1A