IDAAM Publications

Volume 1

January-March 2023

Molecular docking study of potential phytochemicals of Malvastrum ‎coromandelianum and their effects on the complex of SARS-CoV2 spike ‎protein and Human ACE2‎

Akshay R Yadav


Seven different coronaviruses are currently known to cause human breathing disorders. The latest SARS-CoV-2 coronavirus outbreak in December 2019 is in the coronavirus 2B type, which is 80% identical to the SARS-CoV genome. In the future too, continuous mutation is likely. A variety of CoV therapies, such as immunomodulations, vaccines, antivirals specific to CoV and host-specific antivirals are being developed. Many people with COVID-19 have severe breathing problems. Human ACE2 receptor (PDB ID-1R42) is considered as receptor protein for molecular docking study of spike protein fragment with its receptor in human host. The study of in-silico docking was performed using Molegro virtual docker (MVD). In-silico docking studies have taken the place of the new version of GLIDE Software v5.5, built by Schrödinger. These findings showed that the binding energy in all active components ranged from -4.2 to -8.4 kcal/mol. If compared to the standard (-8.6 kcal/mol). It was found that, as opposed to the standard drugs, the investigated phytoconstituents showed potent inhibiting activity as the MolDock score directly represents possible binding to the enzyme.

Keywords: Malvastrum Coromandelianum, In-silico docking,  Phytoconstituents, SARS-CoV2.