In Silico Molecular Docking and Molecular Dynamic Simulation Analysis of Phytochemicals From Indian Foods as Potential Inhibitors of SARS-CoV-2 RdRp and 3CLpro

Abstract

With the current pandemic of the novel coronavirus disease 2019 (COVID-19) in hand, researchers around the globe are dexterously working to find the best suitable drug candidates and overcome vaccination-related challenges, to achieve efficient control over the second surge of COVID-19. The medical consultants time and again have been reiterating the need to abide by the precautionary steps to prevent the spread of the coronavirus by maintaining social distancing when outside, sanitizing hands regularly, and wearing masks and gloves. They also suggest taking a good and hygienic meal so as to boost immunity. Indians have an inborn nature of using natural spices, food, and medicines in their daily lives. Indian researchers have paid heed to deploy compounds from natural sources to explore potential antiviral agents against COVID-19 as the chances of acquiring side effects are perceived as less, and the efficacy of phytochemicals from medicinal plants is sometimes greater when compared to their synthetic counterparts. In the present study, we performed an in silico molecular docking and molecular dynamic simulation analysis of screened phytochemicals from a comprehensive list of Ayurvedic herbs/functional foods that are present in natural food products against key receptor proteins of severe acute respiratory syndrome coronavirus 2. We found that Aegle marmelos, Vetiveria zizanoides, Moringaolifera, and Punica granatum have antiviral potential to prevent coronavirus infection in the populace.