Molecular Interaction Studies of Natural Compounds against Coronavirus
Hemagglutinin-Esterase in complex with ACE2 receptor: An In Silico
Approach
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.