Exploring the potential of organic molecules in the treatment of covid-19

Abstract

The novel pathogen SARS-CoV2 causing coronavirus disease 2019 (COVID-19) is a global public health concern. COVID-19 has infected over 220 million people worldwide so far. The study and development of novel bioactive chemicals with cost-effective and selective anti- COVID 19 therapeutic power is the primary focus of contemporary medical research. As a result, utilizing the molecular docking technique has become critical in the discovery and development of novel medications. The purpose of this work is to investigate the binding affinity and type of interactions between 30 chemical molecules and Mpro using molecular docking. Using UCSFChimera, the PDB data of the target protein and prepared organic molecules (ligands) were docked using AutoDockVina, which provides a set of potential complexes based on the criteria of form complementarity of the natural molecules with their binding affinities. According to the results, hyperoside, aloin, and ginkgetin, were found to have a high affinity with Mpro. Hence, these chemicals have the potential to be used as therapeutics against SARS-CoV2.