In-silico elucidation reveals potential phytochemicals against angiotensin-converting enzyme 2 (ACE-2) receptor to fight coronavirus disease 2019 (COVID-19)

Abstract

The coronavirus (SARS-CoV-2) pandemic is rapidly advancing and spreading worldwide, which poses an urgent need to develop anti-SARS-CoV-2 agents. A human receptor, namely, angiotensin-converting enzyme 2 (ACE-2), supports the SARS-CoV-2 entry, therefore, serves as a target for intervention via drug. In the current study, bioinformatic approaches were employed to screen potent bioactive compounds that might be ACE-2 receptor inhibitors. The employment of a docking study using ACE receptor protein with a ready-to-dock database of phytochemicals via MOE software revealed five compounds as potent molecules. Among them, astragaloside exhibited the highest binding affinity -21.8 kcal/mol and stable interactions within the active site of the ACE-2 receptor. Similarly, the phytochemicals such as pterocaryanin B, isoastragaloside II, and astraisoflavan glucoside followed by oleuropein showed a stronger binding affinity. We hypothesize these compounds as potential lead candidates for the development of anti- COVID-19 target-specific drugs.

Keywords: ACE-2; COVID-19; SARS-COV-2; molecular docking; simulation.