Arcangelisia flava as a SARS-CoV-2 MPro Inhibitor: Molecular Docking, ADME Studies, and Toxicity Prediction

Abstract

Abstract: This study aims to identify active compounds of Arcangelisia flava, which can potentially inhibit SARS-CoV-2 MPro, through in silico studies. Molecular docking was carried out on 11 primary known metabolites of A. flava against the SARS-CoV-2 MPro receptor with remdesivir as a reference compound. All the ligands were analyzed for their ADME profile using a combination of SwissADME and pkCSM. The toxicity profile of each ligand was then predicted by ProTox-II. The best docking results were shown by 6-hydroxyfibraurin with a difference in the free energy of binding 0.48 kcal/mol higher than remdesivir, while the highest similarity interaction with remdesivir was shown by berberine with 52.27%. All ligands showed relatively similar ADME profiles and acceptable drug-likeness properties, including toxicity. In conclusion, 6-hydroxyfibraurin has the potential as a SARS-CoV-2 MPro inhibitor with acceptable ADME and toxicity profiles. Further in vitro and in vivo studies are needed to prove the compound's activity.