Unveiling Acacia farnesiana phytochemicals as Angiotensin Converting Enzyme (ACE) inhibitors via in-silico drug design, molecular docking, and bioavailability predictions: An illustration against SARS-CoV-2 spike protein

Abstract

Angiotensin-converting enzyme 2 (ACE2) is a transmembrane protein that functions as a receptor for coronavirus spike protein. When spike protein fragments as the ligand binds with ACE2 protein, this ACE2 protein functions as a virus receptor, participating in the biological process known as the viral particle entry in the host cell. Hence, an in-silico study was carried out since it is faster and less expensive than trial and error methods based on experimental investigations. To study the effect of Acacia farnesiana phytochemicals on spike protein, molecular docking analyses were carried out. In this study, twelve phytochemicals from Acacia farnesiana have been selected as small molecules based on their ACEI and anti- inflammatory nature to evaluate molecular interaction between spike protein of SARS-CoV2 with ACE2 of the human complex molecule. Gallic acid, methyl gallate, kaempferol, Rhamnocitrin, naringenin, apigenin, ellagic acid, ferulic acid, myricetin, Diosmetin, Caffeic acid, and Quercetin were chosen as competent natural compounds from Acacia farnesiana as potent small molecules against COVID-19 and further ADME analysis were carried out. The result indicated that due to the presence of ACEIs and anti-inflammatory phytochemicals in Acacia farnesiana, the bound structure of ACE2 and spike protein becomes unstable. Therefore, these natural compounds can show antiviral activity by destabilizing spike protein binding with the human host ACE2 receptor.