In Silico Evaluation of Prospective Anti-COVID-19 Drug Candidates as Potential SARS-CoV-2 Main Protease Inhibitors

• DOI: 10.1007/s10930-020-09945-6
• Publication Date: 2021-01-15T20:14:20Z
• Authors: Mahmoud A. A. Ibr...; Alaa H. M. Abdelr...; Khaled S. Allemailem; Ahmad Almatroudi; Mahmoud F. Moustafa; Mohamed-Elamir F....
• Keywords: 2019-20 coronavirus outbreak; Sars virus; Coronavirus Infections

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a recently emanating human infectious that causes COVID-19 disease. On 11th March 2020, it has been announced as pandemic by the World Health Organization (WHO). Recently, several repositioned drugs have subjected to clinical investigations anti-COVID-19 drugs. Here, in silico drug discovery tools were utilized evaluate binding affinities and features of eighteen candidates against SARS-CoV-2 main protease (Mpro). Molecular docking calculations using Autodock Vina showed considerable investigated with scores ranging from − 5.3 8.3 kcal/mol, higher for HIV compared other antiviral dynamics (MD) simulations performed predicted drug-Mpro complexes 50 ns, followed energy utilizing molecular mechanics-generalized Born surface area (MM-GBSA) approach. MM-GBSA demonstrated promising TMC-310911 ritonavir towards Mpro, values 52.8 49.4 respectively. Surpass potentialities are returned their capabilities forming multiple hydrogen bonds proximal amino acids inside Mpro's site. Structural energetic analyses involving root-mean-square deviation, per-frame, center-of-mass distance, bond length stability active site over ns MD simulation. This study sheds light on prospective Mpro inhibitors.