Docking model for NS3-4A protein to Hepatitis C virus.

摘要

Non-structural proteins of Hepatitis C virus NS3-4A are vital for viral polyprotein processing and replication and thus a potential therapeutic target. We modeled NS3/4A with serine protease inhibitors extracted from NCBI and QSAR and docked serineproteinase benzamidine with Aphyllophorales fungus through Discovery studio. Ramachandran plot showed 95.7% of residues in favoured region, 2.7% in allowed region and 1.6% were outliers. We found 28 serine protease inhibitors used for docking finding that 2,3,4-trihydroxy-6-hydroxymethyl benzaldehyde (Fomecin A) yielded a high score of 38.002 at site 2. Fomecin A from Pyrofomes dimidoffi heart rot fungus has phage and anti-bacterial activity and could be a lead antiviral for NS3/4A of Hepatitis C virus. Future research should focus on Fomecin A cell lines and clinical trials.