Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants -Withania somnifera(Ashwagandha),Tinospora cordifolia(Giloy) andOcimum sanctum(Tulsi) - a molecular docking study

COVID-19 (Coronavirus disease 2019) is a transmissible disease initiated and propagated through a new virus strain SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus-2) since 31(st)December 2019 in Wuhan city of China and the infection has outspread globally influencing millions of people. Here, an attempt was made to recognize natural phytochemicals from medicinal plants, in order to reutilize them against COVID-19 by the virtue of molecular docking and molecular dynamics (MD) simulation study. Molecular docking study showed six probable inhibitors against SARS-CoV-2 M-pro(Main protease), two fromWithania somnifera(Ashwagandha) (Withanoside V [10.32 kcal/mol] and Somniferine [9.62 kcal/mol]), one fromTinospora cordifolia(Giloy) (Tinocordiside [8.10 kcal/mol]) and three fromOcimum sanctum(Tulsi) (Vicenin [8.97 kcal/mol], Isorientin 4 '-O-glucoside 2 ''-O-p-hydroxybenzoagte [8.55 kcal/mol] and Ursolic acid [8.52 kcal/mol]). ADMET profile prediction showed that the best docked phytochemicals from present work were safe and possesses drug-like properties. Further MD simulation study was performed to assess the constancy of docked complexes and found stable. Hence from present study it could be suggested that active phytochemicals from medicinal plants could potentially inhibit M(pro)of SARS-CoV-2 and further equip the management strategy against COVID-19-a global contagion.

Automated summary

By utilizing molecular docking and molecular dynamics simulation, this study identifies potential phytochemicals from medicinal plants that could inhibit SARS-CoV-2 and possess drug-like properties.