Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation

• Published in: Journal of molecular liquids Vol. 318; p. 113968
• Main Author: El-hoshoudy, A.N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.11.2020
• Subjects: Coronavirus; COVID-19; Homology modeling; Molecular docking; SARS-CoV-2; COVID-19; SARS-CoV-2; Coronavirus; Molecular docking; Homology modeling
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2020.113968

Recently, scary viral pneumonia is known as (COVID-19) has swept the whole world. The new virus strain designated as SARS-CoV-2 belonging to the coronavirus family. Although the current medical research directed towards the development of a novel therapeutic agent, no anti-viral drug approved until now. On the medical scale, the development of an approved drug is a time-consuming process, so research is directed towards screening of ligands and drugs multimodal structure-based-design and then docked to the main viral protease to investigate the active binding sites. The bioinformatic approaches used to evaluate the competence of a comprehensive range of ligands and drugs before their clinical implementation. In this study, a computational approach through molecular docking simulation is conducted for screening the antiviral activity of drugs, natural sources, and inhibitory compounds against the SARS-CoV-2 genome. The main virus protease was collected from a Protein Data Bank (PDB# 6YB7) and docked with a sequence of 19 approved antiviral drugs, 10 natural inhibitory ligands against COVID-19 downloaded from PubChem, in addition to 10 natural sources optimized for Escherichia coli BL21 (DE3) to identify the antiviral activity of these candidates against COVID-19. The docking results were promised and indicated that the reported ligands can firmly bind to the SARS-CoV-2 main protease and leads to inhibition of its infectious impact. •SARS-CoV-2 main protease•Screening of antiviral effectivity by molecular docking•Ritonavir is a potent inhibitor for SARS-CoV-2 pneumonia.