In silico study of six FDA approved anti-HCV drugs as inhibitors for NS5 methyltransferase of dengue virus type 2

Abstract

Background & objectives: Dengue virus infection has become a major health threat. Dengue is a mosquito-borne viral infection caused by a viral RNA of the family Flaviviridae and spread by Aedes mosquitoes. Dengue NS5 methyltransferase is used as a drug target for the disease. Six FDA approved anti-HCV drugs were tested as potential dengue virus type 2 methyltransferase inhibitors using molecular docking analysis seeking potential treatment. Methods: Molecular docking analysis tested six FDA approved anti-HCV drugs, including Elbasvir, Daclatasvir, Ledipasvir, Pibrentasvir, Velpatasvir, and Ombitasvir. Results: 1000 ps molecular dynamics simulation of protein-complex validates its stability. Interpretation & conclusion: The analysis indicates the binding of Ombitasvir with the protein drug target with optimal binding features for further in vitro and in vivo evaluations. Ombitasvir was the optimum candidate ligand compound with binding affinity value (-11.56 ΁ 0.46 kcal/mol) with 2P3Q. Interactions of Ombitasvir with the active site residues of 2P3Q revealed good results for experimental drug testing.