Studies of the symmetric binding mode of daclatasvir and analogs using a new homology model of HCV NS5A GT-4a.

ABSTRACT:

Context

Egypt has a high prevalence of the hepatitis C virus (HCV) genotype 4a (GT-4a). Unfortunately, the high resistance it exhibited still was not given the deserved attention in the scientific community. There is currently no consensus on the NS5A binding site because the crystal structure of HCV NS5A has not been resolved. The prediction of the binding modes of direct-acting antivirals (DAA) with the NS5A is a point of controversy due to the fact that several research groups presented different interaction models to elucidate the NS5A binding site. Consequently, a 3D model of HCV NS5A GT-4a was constructed and evaluated using molecular dynamics (MD) simulations. The generated model implies an intriguing new orientation of the AH relative to domain I. Additionally, the probable

SUBMITTER: Saad KA 

PROVIDER: S-EPMC9800351 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature