In silico evaluation of anti-SARS-CoV-2 activity of Punica granatum L. phytochemicals

ABSTRACT

Discovery of drugs against coronavirus disease 2019 (COVID-19) is the need of the hour. Plant-derived medicines offer safety, long-term stability, and capability to act on disease with multifactorial causation. In Ayurveda/Indian traditional medicine, there are remedies against almost all diseases so far identified but its efficacy and molecular mechanism of action are seldom investigated. Hence, the authors have validated the efficacy of phytochemicals derived from the widely used nutraceutical, Punica granatum against COVID-19 through in silico methods. The SARS-CoV-2 main protease enzyme (Mpro) was selected as the target protein and 219 phytochemicals from P. granatum were used as ligands. The docked molecules having binding energy≤-6kcal/mol were considered as hit molecules and top ranked five hit molecule's binding interactions, molecular properties, pharmacokinetic properties, and toxicity were analyzed and identified the compound luteolin as the best lead. The study also revealed the nutraceutical value of P. granatum against SARS-CoV-2. © 2022 Elsevier Inc. All rights reserved.