In silico investigation and identification of bioactive compounds from medicinal plants as potential inhibitors against SARS-CoV-2 cellular entry

ABSTRACT

The present study conducted an in silico investigation and identifications of bioactive compounds from medicinal plants against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) cellular entry. Thirty nine (39) bioactive compounds with evidence of in vitro or in vivo antidiabetic activities from medicinal plants were utilized in order to provide insight about their possible inhibitory potentials against SARS-CoV-2 cellular entry. Results from this study showed that silymarin, sanguinarine, withanolides, boswellic acids, fisetin, celastrol, neferine, ursolic acid, rutin, gambogic acid, quercetin, and luteolin expressed multiple binding capacity against nucleocapsid dimerization domain (−10.7 to −8.4kcal/mol), spike's protein binding domain (−10.0 to −8.1kcal/mol), and spike receptor-binding domain (−10.8 to −9.0kcal/mol) compared to lopinavir and remdesivir which were used as reference compounds in the study. However, withanolides, fisetin, luteolin, sanguinarine, and silymarin are most druggable phytochemicals as they obey the Lipinski's rule of five analyses with no signs of in silico predictory toxicity. Thus, they are recommended for further studies for the development of phytotherapy formulation to combat SARS-CoV-2 disease. © 2022 Elsevier Inc. All rights reserved.