In Silico Pharmacol. 2021 Oct 07;9(1):55. doi: 10.1007/s40203-021-00114-w. eCollection 2021.

Molecular modeling of the interaction of ligands with ACE2-SARS-CoV-2 spike protein complex.

In silico pharmacology

Meden F Isaac-Lam

PMID: 34631362 PMCID: PMC8495439 DOI: 10.1007/s40203-021-00114-w

Abstract

COVID-19 is a new communicable disease with a widespread outbreak that affects all populations worldwide triggering a rush of scientific interest in coronavirus research globally. In silico molecular docking experiment was utilized to determine interactions of available compounds with SARS-CoV-2 and angiotensin-converting enzyme 2 (ACE2) complex. Chimera and AutoDock Vina were used for protein-ligand interaction structural analysis. Ligands were chosen based on the known characteristics and indications of the drugs as ACE inhibitors (captopril, enalapril, quinapril, moexipril, benazepril, ramipril, perindopril, zofenopril, fosinopril), as ACE2 blockers (losartan, olmesartan), as blood thinning agent (clopidogrel), as cholesterol-lowering prescriptions (simvastatin, atorvastatin), repurposed medications (dexamethasone, hydroxychloroquine, chloroquine), and as investigational drug (remdesivir). Experimental ACE/ACE2 inhibitors are also included: Sigma ACEI,

SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s40203-021-00114-w.

© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2021.

Keywords: ACE2 ligands; ACE2-SARS-CoV-2 spike protein complex; COVID-19; Molecular modeling

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