Inhibitory Activity of Balanites aegyptiaca Phytochemicals on Main Protease of SARS-CoV-2: Virtual Screening and Molecular Dynamics Simulation

Abstract

Background and Objective: SARS-CoV-2 is the virus causing COVID-19, which is a potentially fatal illness. COVID-19 is a severe worldwide public health pandemic, because of its high fatality rate, quick transmission and lack of treatments. This work was carried out to assess the in silico inhibitory effect of phytocompounds from Balanites aegyptiaca on COVID-19. Materials and Methods: In this study Balanites aegyptiaca active compounds were screened for their potential activity on the main protease of SARS-CoV-2 using molecular docking and Molecular Dynamic (MD) simulation studies. Results: Precose compound showed the best docking energy (-9 kcal molG 1 ), the best stable complex with the main protease of SARS-CoV-2, MD simulation and stable integration of key residues (His41, Glu166 and Asp189) of the main protease active sites with Precose. Conclusion: These findings suggest that this compound could be a good candidate for developing and manufacturing an anti-SARS-CoV-2 medication.