Molecular docking and dynamics simulations reveal the potential of anti-HCV drugs to inhibit COVID-19 main protease

• DOI: 10.34172/ps.2021.3
• Publication Date: 2021-09-30T10:08:56Z
• Authors: Ahmed Ali Al-Karm...; Radwan Alnajjar; Mohammed Dahab; Ahmed Metwaly; Ibrahim Eissa
• Keywords: Simeprevir; Sofosbuvir; Daclatasvir; Paritaprevir; Ombitasvir; Dasabuvir; Ledipasvir; Ritonavir

Background: Drug repurposing is the fastest effective method to provide treatment for coronavirus disease (COVID-19). Drugs that targeting a closely related virus with similar genetic material such as hepatitis C (HCV) and more specifically viral protease would be an excellent choice. Methods: In this study, we carried out virtual screening fifteen anti HCV drugs against COVID-19 main using computational molecular docking techniques. Moreover, Velpatasvir (4) Sofosbuvir (13) were further evaluated through dynamics simulations followed by calculating binding free energy mechanics generalised born/solvent accessibility (MM-GBSA) approach. Results: The affinity descending order was N3 natural inhibitor (1), (4), (13), Ombitasvir (3), Glecaprevir (2), Asunaprevir (8), Paritaprevir (10), Grazoprevir (11), Elbasvir (6), Ledipasvir (5), Daclatasvir (7), Pibrentasvir (9), Simeprevir (12), Dasabuvir (14), Taribavirin (16) finally Ribavirin (15). Molecular simulation reveals has exciting properties it stable within active site; also showed good MM-GBSA compared N3. Conclusion: Our results could auspicious fast of examined either alone or in combinations each other COVID-19. Furthermore, work provides clear spot on structure-activity relationship (SAR) severe acute respiratory syndrome 2 (SARS-CoV-2) helps design synthesis new future well.