SARS-CoV-2 is the causative agent of COVID-19 and has been declared as pandemic disease by World Health Organization. Lack of targeted therapeutics and vaccines for COVID-2019 have triggered the scientific community to develop new vaccines or drugs against this novel virus. Many synthetic compounds and antimalarial drugs are undergoing clinical trials. The traditional medical practitioners widely use Indian medicinal plant Withania somnifera (Ashwagandha) natural constituents, called withanolides for curing various diseases. The main protease (M pro ) of SARS-CoV-2 plays a vital role in disease propagation by processing the polyproteins which are required for its replication. Hence, it denotes a significant target for drug discovery. In the present study, we evaluate the potential of 40 natural chemical constituents of Ashwagandha to explore a possible inhibitor against main protease of SARS-CoV-2 by adopting the computational approach. The docking study revealed that four constituents of Ashwagandha; Withanoside II (-11.30 Kcal/mol), Withanoside IV (-11.02 Kcal/mol), Withanoside V (-8.96 Kcal/mol) and Sitoindoside IX (-8.37 Kcal/mol) exhibited the highest docking energy among the selected natural constituents. Further, MD simulation study of 100 ns predicts Withanoside V possess strong binding affinity and hydrogen-bonding interactions with the protein active site and indicates its stability in the active site. The binding free energy score also correlates with the highest score of −87.01 ± 5.01 Kcal/mol as compared to other selected compounds. In conclusion, our study suggests that Withanoside V in Ashwagandha may be serve as a potential inhibitor against M pro of SARS-CoV-2 to combat COVID-19 and may have an antiviral effect on nCoV. Communicated by Ramaswamy H. Sarma

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The severe acute respiratory syndrome is a viral respiratory infection and commonly called as COVID-19, caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). It widely transmitted through direct or indirect contact. Currently, no specific treatment against SARS-CoV-2 are available; only prevention and supportive strategy are the preventive measures. The present review emphasizes the latest research related to COVID-19 and SARS-CoV-2 virus as well as the current status of potential inhibitors identified. Recent interest in SARS-CoV-2 has focused on transmission, symptoms, structure, and its structural proteins that exhibit promising therapeutics targets for rapid identification of potential inhibitors. The quick identification of potential inhibitors and immune-boosting functional food ingredients are crucial to combat this pandemic disease. We also tried to give an overview of the functional food components as a nutritional supplement, which helps in boosting our immune system and could be useful in preventing the COVID-19 and/or to improve the outcome during therapy.

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