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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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Principais autores: Saleem Iqbal, Sheng-Xiang Lin
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2023-08-01
Serier:Bioengineering
Fag:
SARS-CoV-2
pseudovirus ACE2 Inhibition
COVID-19
entry inhibitors
virtual screening
molecular dynamic simulations
Online adgang:https://www.mdpi.com/2306-5354/10/8/961
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