Insilico Screening of Bioactive Phytochemicals against Spike Protein of COVID-19

ABSTRACT

Coronavirus disease 2019 (COVID-19) is a pandemic and this disease has infected millions of people globally now. COVID-19 is caused by a novel beta coronavirus strain known as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Once SARS-CoV-2 manages to enter the body, it identifies and binds to the angiotensin converting enzyme 2 (ACE2) receptors through the binding receptor of Spike Protein (S-protein). The present study aimed to investigate the phytochemicals as potential inhibitors of the binding domain of S protein so that the binding of COVID-19 with ACE2 receptors could be restrained. For this purpose, the library of 2113 phytochemicals was docked against the binding domain of the S-protein. Top ten compounds with maximum binding affinity to the active sites of target protein were further screened for ADMET properties by adopting SwissADME and ADMETsar online servers. The compounds namely Morin, Curcumin, Apigenin, Cedronolactone A and Matairesinol showed acceptable drug-like properties therefore these compounds can be proposed as effective inhibitors, disrupting the S-protein-ACE2 interaction. This study might help in the development of a natural and cost-effective drug against COVID-19. Further, in vivo and in vitro examinations are required to validate our results.