Identification of Potential Scaffolds From the Shrub Justicia Adhatoda Against SARS-CoV-2 Main Protease Target

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a highly infectious and pathogenic virus. To date, there is a lack of proper medication against this virus, which has triggered the scientific community to find therapeutics. Searching of SARS-CoV-2 main protease inhibitors from anti-viral natural products based on traditional knowledge may be an effective approach. In this work, structure-based virtual screening of the compounds of Justicia adhatoda was performed against SARS-CoV-2 Mpro, followed by ADME filtration, molecular dynamics, and MMGBSA-based binding free energy calculation. On the basis of docking score, crucial interacting amino acid residues, molecular dynamics, and binding energy profile, three novel phenolic compounds JA_38b, JA_38c, and JA_39 were selected as potential binders against SARS-CoV-2 Mpro. This information may be used to develop potential therapeutics countermeasures against SARS-CoV-2 infection after in vitro and detailed pharmacological study.