Advanced Molecular Docking Approach to Simulate Intermolecular Interaction and Binding Affinity Energy of Four Key Bio-Compounds Against Angiotensin Converting Enzyme 2 (ACE2) Receptor

Abstract

The scientific community has been mobilized in recent years at the international level to find concrete solution, in order to elaborate vaccines against Covid-19 with less side-effects and thus to overcome this pandemic situation. However, despite the fact that the actual situation is partially under control, the issue of variants remains very problematic until this day. Bioinformatics as an emerging discipline has allowed scientists to understand the pathophysiological mechanism of COVID-19, a disease characterized by its complexity, as well as the comprehension of other serious infectious diseases. In this context, this modest work aimed to explore for the first time the possible binding process of four phyto-compounds against Angiotensin Converting Enzyme 2 (ACE2) receptor using molecular docking approach. The molecular docking analysis suggested that our compounds may possibly interact with ACE2 receptor principally via hydrogen bound and hydrophobic contact, but with an antagonistic way. Data of this study also suggested that compounds 2 and 3 have the best and an exceptional equal binding energy score (−6.8 kcal/mol), among the four tested compounds. This research could be considered a primordial and initial step for future preclinical and clinical experiments investigating SARS-CoV-2 variants, especially to better understand the mechanism of action of ACE2 receptor and the mode of contamination of host cells by this virus.