ArticleBiophysical journal2021
The inhibitory effect of a coronavirus spike protein fragment with ACE2.
Article in Biophysical journal, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Lung Surfactant Protein B Peptide Mimics Interact with the Human ACE2 Receptor.International journal of molecular sciences · 2023Article
- Molecular Epidemiology of SARS-CoV-2: The Dominant Role of Arginine in Mutations and Infectivity.Viruses · 2023Article
- Virtual and biochemical screening to identify the inhibitors of binding between SARS-CoV-2 spike protein and human angiotensin-converting enzyme 2.Journal of molecular graphics & modelling · 2022Article
- Profiling Levels of Serum microRNAs and Soluble ACE2 in COVID-19 Patients.Life (Basel, Switzerland) · 2022Article
- SARS-CoV-2 cell entry and targeted antiviral development.Acta pharmaceutica Sinica. B · 2021Review
- Biophysicists' outstanding response to Covid-19.Biophysical journal · 2021Article
- Genomic Variations in SARS-CoV-2 Genomes From Gujarat: Underlying Role of Variants in Disease Epidemiology.Frontiers in genetics · 2021Article
- Carnosine to Combat Novel Coronavirus (nCoV): Molecular Docking and Modeling to Cocrystallized Host Angiotensin-Converting Enzyme 2 (ACE2) and Viral Spike Protein.Molecules (Basel, Switzerland) · 2020Article
- Peptide modelling and screening against human ACE2 and spike glycoprotein RBD of SARS-CoV-2.In silico pharmacology · 2020Article
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Authors and funding
2 authors.
Funding
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Abstract
In this article, we investigate the binding processes of a fragment of the coronavirus spike protein receptor binding domain (RBD), the hexapeptide YKYRYL on the angiotensin-converting enzyme 2 (ACE2) receptor, and its inhibitory effect on the binding and activation of the coronavirus-2 spike protein CoV-2 RBD at ACE2. In agreement with an experimental study, we find a high affinity of the hexapeptide to the binding interface between CoV-2 RBD and ACE2, which we investigate using 20 independent equilibrium molecular dynamics (MD) simulations over a total of 1 μs and a 200-ns enhanced correlation guided MD simulation. We then evaluate the effect of the hexapeptide on the assembly process of the CoV-2 RBD to ACE2 in long-time enhanced correlation guided MD simulations. In that set of simulations, we find that CoV-2 RBD does not bind to ACE2 with the binding motif shown in experiments, but it rotates because of an electrostatic repulsion and forms a hydrophobic interface with ACE2. Surprisingly, we observe that the hexapeptide binds to CoV-2 RBD, which has the effect that this protein only weakly attaches to ACE2 so that the activation of CoV-2 RBD might be inhibited in this case. Our results indicate that the hexapeptide might be a possible treatment option that prevents the viral activation through the inhibition of the interaction between ACE2 and CoV-2 RBD.
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