Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variants

M Koehler, A Ray, RA Moreira, B Juniku… - Nature …, 2021 - nature.com
… since the surge of SARS-CoV-2, almost all mechanistic insights related to molecular and …
SARS-CoV-2 isolates (such as the original Wuhan isolate). Unexpectedly, however, SARS-CoV-…

[HTML][HTML] Structural insight into SARS-CoV-2 neutralizing antibodies and modulation of syncytia

D Asarnow, B Wang, WH Lee, Y Hu, CW Huang… - Cell, 2021 - cell.com
… The first step of infection with coronaviruses such as severe acute respiratory syndrome
coronavirus (SARS-CoV) and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) …

Understanding the mechanisms of increased pathogenicity and virulence of SARS-CoV-2 Delta and Omicron variants

M Dutta, GA Voth - Biophysical Journal, 2023 - cell.com
… not provide a deeper insight into the molecular mechanism underlying the increased rate of
… We believe that these computational results provide significant mechanistic insights into the …

Structural basis of RNA cap modification by SARS-CoV-2

T Viswanathan, S Arya, SH Chan, S Qi, N Dai… - Nature …, 2020 - nature.com
… first nucleotide of SARS-CoV-2 mRNA. … mechanistic insights into the 2′-O methylation
of the viral mRNA cap. We also discover a distant (25 Å) ligand-binding site unique to SARS-CoV

Molecular binding mechanism and pharmacology comparative analysis of noscapine for repurposing against SARS-CoV-2 protease

N Kumar, D Sood, PJ van Der Spek… - Journal of Proteome …, 2020 - ACS Publications
… To gain mechanistic insight into the binding of noscapine with the target Mpro enzyme, a
molecular dynamics simulation was performed using the AMBE16 program. (38) The …

A review on possible mechanistic insights of Nitazoxanide for repurposing in COVID-19

AS Lokhande, PV Devarajan - European Journal of Pharmacology, 2021 - Elsevier
… This review presents mechanistic insights and unravels the promise of nitazoxanide as a
repurposed drug candidate for comprehensively addressing COVID-19 pathogenesis. …

A mechanistic view of enzyme inhibition and peptide hydrolysis in the active site of the SARS-CoV 3C-like peptidase

J Yin, C Niu, MM Cherney, J Zhang, C Huitema… - Journal of molecular …, 2007 - Elsevier
… (SARS) marked the worldwide debut of a newly recognized member of the Coronaviridae
viral family, SARS-associated coronavirus (SARS-CoV). … from some animal coronavirus that …

Mechanistic Insights into the Mutational Landscape of the Main Protease/3CLPro and Its Impact on Long-Term COVID-19/SARS-CoV-2 Management

AGA Mushebenge, SC Ugbaja, NN Magwaza… - 2024 - preprints.org
The main proteinase (Mpro), or 3CLpro, is a critical enzyme in the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) lifecycle and is responsible for breaking down and …

Innate immunity plays a key role in controlling viral load in COVID-19: mechanistic insights from a whole-body infection dynamics model

P Dogra, J Ruiz-Ramírez, K Sinha… - ACS pharmacology & …, 2020 - ACS Publications
… a semimechanistic (ie, partially mechanistic and partially phenomenological) mathematical
model that predicts the whole-body viral distribution kinetics of SARS-CoV-2 by incorporating …

Mechanistic Insights into SARS Coronavirus Main Protease by Computational Chemistry Methods

A Paasche - 2013 - opus.bibliothek.uni-wuerzburg.de
… One of its viral proteins, the SARS coronavirus main protease, is considered as a potential
… atomistic insights into the SARS coronavirus main protease and tries to reveal mechanistic