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OJVRTM

Online Journal of Veterinary Research

 

Volume 25(2): 156-160, 2021.


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

 

R Shanmugam1, K Mani 1, B Vijay Kumar 2

 

BRT lab, Department of Bioinformatics2, Department of Botany, PSG College of Arts and Science Coimbatore,India 1

 

ABSTRACT

 

Shanmugam R, Mani K, Vijay Kumar B., Docking model for NS3-4A proteins to Hepatitis C virus, Onl J Vet Res., 25(2): 156-160, 2021. 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 serine proteinase 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.

Key words: Hepatitis c virus, Docking, TSAR, and ADME/TOX, serine protease inhibitors, WHATCHECK report, Fomecin A.


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