Evidence map›Paper›PMID 40016249›Full record

ArticleScientific reports2025

Exploring the effects of N234 and N343 linked glycans to SARS CoV 2 spike protein pocket accessibility using Gaussian accelerated molecular dynamics simulations.

Ronny L Cheng, James Peter L Lim, Myrnel A Fortuna, Donnifer V Reyes, Earl Adrian D R Hans, Ricky B Nellas

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

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2citing papers in PubMed
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1 · What the graph read from it

What it found

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2 · The registry

The trial behind it

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Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

2 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

6 authors.

Ronny L ChengInstitute of Chemistry, University of the Philippines Diliman, Quezon City, 1101, Philippines.
James Peter L LimInstitute of Chemistry, University of the Philippines Diliman, Quezon City, 1101, Philippines.
Myrnel A FortunaInstitute of Chemistry, University of the Philippines Diliman, Quezon City, 1101, Philippines.
Donnifer V ReyesInstitute of Chemistry, University of the Philippines Diliman, Quezon City, 1101, Philippines.
Earl Adrian D R HansInstitute of Chemistry, University of the Philippines Diliman, Quezon City, 1101, Philippines.
Ricky B NellasInstitute of Chemistry, University of the Philippines Diliman, Quezon City, 1101, Philippines. rbnellas@up.edu.ph.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The N234 and N343-linked glycans of the SARS-CoV 2 spike protein are known to stabilize the up-conformation of its receptor-binding domains (RBDs), enabling human angiotensin enzyme 2 (hACE2) receptor binding. However, the effect of spike-hACE2 binding on these important glycans remains poorly understood, and these changes could have implications in the development of drugs that inhibit viral entry. In this study, Gaussian accelerated molecular dynamics (GaMD) simulations of the hACE2-free and hACE2-bound spike protein are performed. Biophysical analyses were focused on the accessibility of three previously suggested druggable pockets underneath the three RBD subunits. A shielding effect by N234-linked glycans on the components of their adjacent pockets was observed. Although deshielding of central scaffold residues was observed in the hACE2-bound state, pocket A's accessibility was reduced due to an increase in NTD

Indexed as

PolysaccharidesSARS-CoV-2Spike Glycoprotein, CoronavirusAngiotensin-Converting Enzyme 2Binding SitesCOVID-19HumansMolecular Dynamics SimulationProtein BindingProtein ConformationACE2 protein, humanAngiotensin-Converting Enzyme 2PolysaccharidesSpike Glycoprotein, Coronavirusspike protein, SARS-CoV-2Biophysical analysisCOVID-19Gaussian accelerated molecular dynamicsGlycosylationSARS-CoV-2 spike protein

Identifiers

PMID40016249
PMCPMC11868416

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