Computational drug discovery against Hepatitis B Virus Core Protein
Date
Authors
Itani, Ramesh Raj
Journal Title
Journal ISSN
Volume Title
Publisher
Department of Biotechnology
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
Description
Keywords
Molecular docking, Lead compound