In Silico Study of Some Flavonoid Compounds Against Ace-2 Receptors as Anti-Covid-19

Abstract

Objective: The coronavirus disease 2019 (COVID-19) pandemic has become a global concern today. As a receptor that plays an important role in viral entry, inhibition of angiotensin-converting enzyme-2 (ACE-2) activity could prevent severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. Quercetin is one of the flavonoid compounds reported to have activity as an ACE-2 inhibitor via interaction with the hydroxyl group at ring B positions 3' and 4'. The aims of this research to analyze the binding interaction of some flavonoid compounds into ACE-2 receptor to predict their activity as an anticovid-19. Methods: An in silico approach via molecular docking simulations was conducted, and the selection of potential compounds was based on Lipinski's rules, prediction of absorption, distribution, metabolism, and toxicity (ADMET). Results: The results showed that nepetin was the most potent compound, with a bond energy of-4.71 kcal/mol and an inhibition constant of 355.62 µM. The compound is bound to amino acid residues Asp30, His34, Glu35, and Thr27, which are important amino acid residues of the ACE-2 receptor. Conclusion: The nepetin compound complies with all Lipinski rules and has a better ADMET profile compared to other compounds.

In Silico Exploration of Berberine as a Potential Wound Healing Agent via Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

“…They make it possible to quickly find prospective medication candidates by analyzing huge chemical archives. For the purpose of verifying experimental designs and testing hypotheses, in silico investigations are an invaluable resource [8,9].…”