Deep Drug Discovery of Mac Domain of SARS-CoV-2 (WT) Spike Inhibitors: Using Experimental ACE2 Inhibition TR-FRET Assay, Screening, Molecular Dynamic Simulations and Free Energy Calculations

Deep Drug Discovery of Mac Domain of SARS-CoV-2 (WT) Spike Inhibitors: Using Experimental ACE2 Inhibition TR-FRET Assay, Screening, Molecular Dynamic Simulations and Free Energy Calculations

SARS-CoV-2 exploits the homotrimer transmembrane Spike glycoproteins (S protein) during host cell invasion. The Omicron XBB subvariant, delta, and prototype SARS-CoV-2 receptor-binding domain show similar binding strength to hACE2 (human Angiotensin-Converting Enzyme 2). Here we utilized multiligand...

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Bibliographic Details
Main Authors:	Saleem Iqbal, Sheng-Xiang Lin
Format:	Article
Language:	English
Published:	MDPI AG 2023-08-01
Series:	Bioengineering
Subjects:	SARS-CoV-2 pseudovirus ACE2 Inhibition COVID-19 entry inhibitors virtual screening molecular dynamic simulations
Online Access:	https://www.mdpi.com/2306-5354/10/8/961

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