Evaluation of plant-derived compounds to inhibit COVID-19 through in silico studies

Abstract

The recent threat which has received worldwide attention is COVID-19, a rapidly spreading new strain of Coronavirus. It has affected more than 176 countries and due to the lack of efficacious drugs or vaccines against SARS-CoV-2, it has further worsened the situation everywhere. After infecting the host, the ssRNA genome of SARS-CoV-2 is translated into a large polyprotein which will be further processed into different nonstructural proteins to form a viral replication complex by the virtue of virus-specific proteases namely main protease (3-CL protease) and papain protease. The crystallized form of SARS-CoV-2 main protease (Mpro) is demonstrated to be a novel therapeutic drug target according to current research. The present study was conducted to evaluate the efficacy of few plant-based bioactive compounds against COVID-19 Mpro (PDB ID: 6LU7: Resolution 2.16 Å) by molecular docking study. Molecular docking investigations were performed by using Auto DockVina to analyze the inhibition capacity of these compounds against COVID-19 as a whole complex and also in the absence of Chain C which is present with protein as a peptide. According to the obtained results, Ritonavir and Curcuminwere found to be more effective on COVID-19 than nelfinavir which is an anti-HIV drug. This is followed by Glycyrrhizin and Piperine, which correlates with COVID-19 as a whole complex and also in the absence of Chain C. So, this study will pave a way for performing more advanced experimental research and to evaluate the natural compounds to cure COVID-19.