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Letters in Drug Design & Discovery

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ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

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Research Article

Virtual Screening of Telaprevir and Danoprevir Derivatives for Hepatitis C Virus NS3/4A Protease Inhibitors

Author(s): Kaushik Sarkar and Rajesh Kumar Das*

Volume 21, Issue 4, 2024

Published on: 18 January, 2023

Page: [809 - 822] Pages: 14

DOI: 10.2174/1570180820666221207110739

Price: $65

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Abstract

Background: The NS3/4A protease is a common target for inhibiting hepatitis C virus (HCV) infection. Telaprevir and danoprevir have promising activity in combating these virus-associated infections and are used as HCV protease inhibitors.

Objective: In this study, we have found different tested derivative compounds for developing various HCV NS3/4A protease inhibitors by designing the chemical structures of telaprevir and danoprevir.

Methods: In silico studies were carried out to find better drug candidatures from these derivative compounds. The docking studies were performed on HCV NS3/4A protease receptors (PDB: 3SV6 & 5EQR) using Autodock vina. DFT, global reactivity, ADME (Absorption, distribution, metabolism & excretion), and toxicity analysis were also performed for these designed compounds. The stability of the proteinligand complexes was quantified by MD simulation and MMPBSA studies.

Results: 16 derivatives (four as telaprevir and twelve as danoprevir) have satisfied higher binding affinity of interaction with NS3/4A protease, compared to telaprevir and danoprevir. These compounds have also passed all rules of drug candidature to serve as the best HCV inhibitors.

Conclusion: These 16 ligands can be effective inhibitors against HCV NS3/4A protease. These ligands must obey the drug candidate behavior by in vitro and in vivo analysis to inhibit HCV infection.

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