Identification of novel inhibitors of non-structural protein for treatment HCV: an in-silico approach | [Abstract Book on International Conference on Food and Applied Sciences (ICFAS-23) 3-5 August 23 • 2023]

Author(s):

1. Naheed Akhter: Dept. of Biochemistry, GCU, Faisalabad, Pakistan

2. Shagufta Kamal: Dept. of Biochemistry, GCU, Faisalabad, Pakistan

3. Aqsa Nisar: Dept. of Biochemistry, GCU, Faisalabad, Pakistan

4. Fozia Anjum: RMIT, University Melbourne, Australia

5. Sadia Sana: RMIT, University Melbourne, Australia

Abstract:

Non-structural proteins (NS3/NS4A)are the ideal targets for peptide-based drug discovery as these proteins have a significant role in the interaction of hepatitis C virus (HCV). However, development of drugs for HCV is a challengedue to the high rate of mutation. In the present study, computer-aided drug discovery (CADD) softwarewas used to design novel peptides for the inhibition of serine protease NS3/NS4 with high affinity and low toxicity. A methodology was divided into two stages: a) Designing of 50 peptides b) estimation of leading and active site affinity. Molecular docking was performed using a molecular operating environment to decide the best ligands that can bind with the target active site with the highest affinity to form a complex. The binding-strength calculation was done directly in terms of a molecular mechanics potential. Then measured inhibition constant (Ki) values were correlated with the predicted energy. Novel enzyme peptide complexes with the lowest complexation energies showingnear to the computed energy for the reference compounds, was then selected for the next stage design and manipulation. The present study has involved the highthroughput screening, protein structure prediction methods, protein-ligand docking, to make a better drug against HCV.

Page(s): 199-199

DOI: DOI not available

Published: Journal: Abstract Book on International Conference on Food and Applied Sciences (ICFAS-23) 3-5 August 23, Volume: 0, Issue: 0, Year: 2023

Keywords:

docking , computeraided drug discovery software , proteinligand , NS3NS4A serine protease

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