<i>In silico</i> identification of potential inhibitors from <i>Cinnamon</i> against main protease and spike glycoprotein of SARS CoV-2

Abstract

<i>Cinnamon</i> has been utilized to remedy a lot of afflictions of humans. Literary works illustrate that it possesses numerous biological activities. Our research study is intended to recognize the phyto-derived antiviral substances from <i>Cinnamon</i> against COVID-19 main protease enzyme and to understand the <i>in silico</i> molecular basis of its activity. In the present study, 48 isolates compounds from <i>Cinnamon</i> retrieved from the PubMed database, are subjected to docking analysis. Docking study was performed using Autodock vina and PyRx software. Afterwards, admetSAR, as well as DruLiTo servers, were used to investigate drug-likeness prophecy. Our study shows that the nine phytochemicals of <i>Cinnamon</i> are very likely against the main protease enzyme of COVID-19. Further MD simulations could identify Tenufolin (TEN) and Pavetannin C1 (PAV) as hit compounds. Utilizing contemporary strategies, these phyto-compounds from a natural origin might establish a reliable medication or support lead identification. Identified hit compounds can be further taken for <i>in vitro</i> and <i>in vivo</i> studies to examine their effectiveness versus COVID-19.