Targeting the Coronavirus SARS‑CoV‑2’s Envelope, Nucleocapsid, and Spike/ Spike RBD Protein: Computational Insight from Multiple Bioactive Compounds as Potential Anti-Viral Drug Candidates

Abstract

Global health, social, and economic systems have been seriously threatened by the coronavirus disease (COVID-19) pandemic. In addition to the increasing number of deaths, thousands of COVID-19 survivors continue to experience life-altering illness. This study aimed to evaluate multiple bioactive compounds from various indigenous medicinal plants against the structural proteins of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), including the envelope, nucleocapsid, and spike/spike receptor-binding domain (RBD) proteins, in search of potential antiviral drug candidates. Computational analysis was used to screen for binding affinities and assess chemical interactions between ligands and target proteins. The findings revealed the top three potential compounds to bind to the envelope protein (cafestol, kahweol, and ledene), nucleocapsid protein (cafestol, kahweol, and thearubigin), spike protein (tannic acid, eugeniin, and kahweol), and spike RBD protein (kahweol, cafestol, and tannic acid). Moreover, the study identified four types of plants that contain potential bioactive compounds against SARS-CoV-2 structural proteins, including black tea (Camellia sinensis), clove (Syzygium aromaticum), common bean (Phaseolus vulgaris), and star anise (Illicium verum). Interestingly, kahweol exhibited possible binding activity against all four target proteins. This result suggests that bioactive compounds from the listed medicinal plants could potentially be developed into antiviral drugs against COVID-19.