loading page

Molecular Interaction Studies of Natural Compounds against Coronavirus Hemagglutinin-Esterase in complex with ACE2 receptor: An In Silico Approach
  • +3
  • Chirag Patel,
  • Dharmesh Jaiswal,
  • Siddhi Jani,
  • Daxesh Patel,
  • Frank Gonzalez,
  • Himanshu Pandya
Chirag Patel
Gujarat University
Author Profile
Dharmesh Jaiswal
Gujarat University
Author Profile
Siddhi Jani
Gujarat University
Author Profile
Daxesh Patel
National Institutes of Health
Author Profile
Frank Gonzalez
National Institutes of Health
Author Profile
Himanshu Pandya
Gujarat University
Author Profile

Abstract

The COVID-19 virus emerged as a global health issue and its spike protein requires angiotensin-converting enzyme2 (ACE2) and hemagglutinin-acetylesterase (HE) glycoprotein receptor for cell entry and replication, as revealed by biophysical and structural evidence. Target inhibition can lead to therapy against the COVID-19 virus. In silico analysis was employed with plant-derived phytochemicals and synthetic drugs. The molecular docking, pharmacophore, ADMET prediction and molecular dynamics simulations techniques revealed that the Withania somnifera (ashwagandha) and Asparagus racemosus (shatavari) plants possessed various steroidal saponins and alkaloids which could potentially inhibit the COVID-19 virus targeted HE glycoprotein receptor.