Evaluation of some plant-derived natural ingredients against SARS-CoV-2: An in-silico approach

Abstract

Background: The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), infected by a new strain of human coronavirus, has engulfed the whole globe with its vicious potential to eradicate humankind. The pandemic has emerged from the Wuhan provinces of China with high transmissibility. Researchers are rushing to discover vaccines and drugs for the disease, which is not known yet. In this study, we have focused on the in-silico screening of phytochemicals occurring naturally in plant extracts that could possibly interact with receptor binding motif (RBM) of spike protein and thereby inhibit virus-cell interaction. Materials and Methods: In this study, we have taken 100 phytochemicals that have been studied in various viral interactions and have shown antiviral properties. Initially, these compounds were analyzed on the basis of their physicochemical and pharmacokinetic properties, biological activities, possible target interactions, similar compounds in humans, and gene regulations using bioinformatic tools, namely Swiss-ADME, PASS (prediction of activity spectra for substances), SwissTargetPrediction, similar ensemble approach (SEA) search server, DIEGP-pred, respectively and were filtered out on the basis of immunobiological activities and expression of genes involved in cytokine storm regulation and immunostimulation. Further, they were docked with the receptor-binding domain (RBD) of spike protein in the SARS-CoV-2 using SwissDock and analyzed by UCSF Chimera.