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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Hlavní autoři:	Saleem Iqbal, Sheng-Xiang Lin
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2023-08-01
Edice:	Bioengineering
Témata:	SARS-CoV-2 pseudovirus ACE2 Inhibition COVID-19 entry inhibitors virtual screening molecular dynamic simulations
On-line přístup:	https://www.mdpi.com/2306-5354/10/8/961
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