In silico study of some phenolic compounds as potential antiviral agents against the main protease of SARS-CoV-2

Abstract

SARS-CoV-2, a rapidly spreading new strain of coronavirus, has affected more than 170 countries and received worldwide attention. Several clinical trials are underway to identify specific drugs for the treatment of this novel virus. The crystallized form of SARS-CoV-2 main protease (Mpro) was demonstrated by a Chinese researcher, which is a therapeutic drug target, its inhibition is necessary for the blockage of the viral replication. The present study aimed to evaluate the efficacy of ten medicinal plant-based phenolic compounds as SARS-CoV-2 Mpro (PDB ID: 6LU7, Resolution 2.16 Å) inhibitors, using a molecular docking with ADMET analysis. The modeling of these polyphenols were performed using Autodock Vina, Audotock tool and Discovery Studio Visualizer programs. ADMET properties were calculated using PreADMET prediction online server. The results show that Lonchocarpol A and 3-Methoxycarpachromene exhibited high binding affinity than others, toward SARS-CoV-2 Mpro, and expressed good pharmacokinetic properties. Therefore, they may represent a potential treatment option for COVID-19. Further researches are urgently required to investigate their potential uses in COVID-19 treatment.