HCV genotype-specific drug discovery through structure-based virtual screening.

Hussain, Rashid; Khalid, Hira; Fatmi, Muhammad Qaiser

Hepatitis C Virus (HCV) poses great threat worldwide, and is a major cause for liver cancer. HCV genome encodes polyprotein that is subsequently cleaved into independently functioning proteins, which spread viral infection in host. The Non-Structural 3 (NS3) protease is responsible for cleaving the polyprotein, and may serve as a potential drug target. Since HCV has seven genotypes, the available drugs are predominantly designed for genotype 1 (GT1), and others prevalent in Europe. Consequently, these drugs lose efficacy when they are used for different genotypes. The current perspective study aims to find potential drug candidate against genotype 3 (GT3), prevalent in South Asia. The current study employed molecular docking technique and in silico ADME prediction tool to highlight potentially active compounds against HCV NS3 GT3. The study revealed Li_PIO_114 and Li_PIH_191 as potential lead compounds, as suggested by their docking score and ADME properties. These two compounds could be further optimized to improve their drug likeliness for curing HCV GT3.

SOUTH Asia; DRUG discovery; HEPATITIS C virus; DRUG efficacy; VIRUS diseases; VIRAL transmission; PROTEOLYTIC enzymes

Pure & Applied Chemistry, 2022, Vol 94, Issue 7, p809

0033-4545

Academic Journal

10.1515/pac-2021-1104