<p>The
pandemic outbreak of COVID-19 virus (SARS-CoV-2) has become critical
global health issue. The biophysical and structural evidence shows that SARS-CoV-2
spike protein possesses higher binding affinity towards angiotensin-converting
enzyme 2 (ACE2) and hemagglutinin-acetylesterase (HE) glycoprotein receptor.
Hence, it was selected as a target to generate the potential candidates for the
inhibition of HE glycoprotein. The present study focuses on extensive
computational approaches which contains molecular docking, ADMET prediction
followed by molecular dynamics simulations and free energy calculations.
Furthermore, virtual screening of NPACT compounds identified 3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one,
Silymarin, Withanolide D, Spirosolane and Oridonin were interact with high
affinity. The ADMET prediction revealed pharmacokinetics and drug-likeness
properties of top-ranked compounds. Molecular dynamics simulations and binding
free energy calculations affirmed that these five NPACT compounds were robust
HE inhibitor.</p>