Covid-19 treatment: Investigation on the phytochemical constituents of Vernonia amygdalina as potential Coronavirus-2 inhibitors

The upsurge in the current cases of COVID-19 poses a major threat on human health and population all over the globe. The emergence of new infectious diseases and increase in frequency of drug resistant viruses demand effective and novel therapeutic agents. In this study, we used bioinformatics approach to investigate the possible inhibitory potentials of phytochemical constituents of Vernonia amygdalina towards coronavirus-2 major protease. Pharmacodynamics, pharmacokinetics and toxicological profiles of the compounds were also examined using the pkCSM server. All the phytochemicals showed good binding affinity to the binding pocket of PDB ID 6LU7. It was observed that veronicoside A exhibited the highest binding affinity when compared to remdesivir, hydroxy-vernolide, vernodalin, vernodalol, and vernolide. The amino acids LEU272, LEU287, GLY275, TYR237, LYS236, THR198, THR199, ARG131, and LYS5 were showed as the key residues for veronicoside A binding to human SARS-COV2 major protease. The Pharmacodynamics and pharmacokinetics results suggested that all the tested phytochemicals have significant drug likeness properties and they could be absorbed through the human intestine. Furthermore, all the tested phytochemicals are not hepatoxic and also exhibited non or relatively low toxic effects in human. Taken together, the results of this study indicated that all the tested phytochemicals are potential putative inhibitors of SARS-COV2 major protease with non or low toxicity effects. However, further experimental and clinical studies are needed to further explore their activities and validate their efficacies against COVID-19.