IDX17119

The IDX17119 is a phosphonomidate-based pan-genotypic non-nucleoside inhibitor of Hepatitis C Virus (HCV) NS5B RdRp thumb-II domain.IDX17119 exhibits significant antiviral activity against HCV genotype (GT) 1a, 2a, 3a and 4a.The mol. docking anal. was performed to understand the binding and intermol. interactions of the IDX17119 mol. at the thumb-II domain of 1a, 2a, 3a and 4a GT NS5B RdRps.The mol. dynamics simulation has been performed to determine the stability of the ligand-protein complexes.We found GT 1a complex is relatively stable compared with other drug-receptor complexes.The binding free energy calculations and free energy decomposition anal. were carried out for all the complexes, the result revealed that the increase in the unfavorable polar contribution affects the binding of IDX17119 with GT 2a NS5B RdRp compared with all other complexes.In addition to this, the effect of mutation at M423 site (M423T/V) alters the conformation and activity of the IDX17119 mol.