ArticleScientific reports2021
In silico investigation of critical binding pattern in SARS-CoV-2 spike protein with angiotensin-converting enzyme 2.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 46 citations in OpenAlex.
- A Mathematical Model of Metformin Action on COVID-19 Risk Infection in Cardiovascular Diabetic Patients Studied by FTIR Spectroscopy.International journal of molecular sciences · 2025Article
- Binding affinity between coronavirus spike protein and human ACE2 receptor.Computational and structural biotechnology journal · 2024Review
- Article
- Comparative Study of the Mutations Observed in the SARS-CoV-2 RBD Variants of Concern and Their Impact on the Interaction with the ACE2 Protein.The journal of physical chemistry. B · 2023Article
- Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants.Journal of molecular modeling · 2023Article
- Article
- Analysis of the protective efficacy of approved COVID-19 vaccines against Omicron variants and the prospects for universal vaccines.Frontiers in immunology · 2023Review
- Bionics design of affinity peptide inhibitors for SARS-CoV-2 RBD to block SARS-CoV-2 RBD-ACE2 interactions.Heliyon · 2023Article
- ABO blood groups and the risk of SARS-CoV-2 infection.Protoplasma · 2022Review
- In Silico Evaluation of Natural Flavonoids as a Potential Inhibitor of Coronavirus Disease.Molecules (Basel, Switzerland) · 2022Review
- A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling.Journal of molecular modeling · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Comparative study of SARS-CoV-2 infection in different cell types: Biophysical-computational approach to the role of potential receptors.Computers in biology and medicine · 2022Article
- Systems analysis shows that thermodynamic physiological and pharmacological fundamentals drive COVID-19 and response to treatment.Pharmacology research & perspectives · 2022Review
- Article
- Aging and diabetes drive the COVID-19 forwards; unveiling nature and existing therapies for the treatment.Molecular and cellular biochemistry · 2021Review
- Analysis of the Role of N-Linked Glycosylation in Cell Surface Expression, Function, and Binding Properties of SARS-CoV-2 Receptor ACE2.Microbiology spectrum · 2021Article
- Molecular Level Dissection of Critical Spike Mutations in SARS-CoV-2 Variants of Concern (VOCs): A Simplified Review.ChemistrySelect · 2021Review
- The conformational stability of pro-apoptotic BAX is dictated by discrete residues of the protein core.Nature communications · 2021Article
- Investigation of nonsynonymous mutations in the spike protein of SARS-CoV-2 and its interaction with the ACE2 receptor by molecular docking and MM/GBSA approach.Computers in biology and medicine · 2021Article
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a newly-discovered coronavirus and responsible for the spread of coronavirus disease 2019 (COVID-19). SARS-CoV-2 infected millions of people in the world and immediately became a pandemic in March 2020. SARS-CoV-2 belongs to the beta-coronavirus genus of the large family of Coronaviridae. It is now known that its surface spike glycoprotein binds to the angiotensin-converting enzyme-2 (ACE2), which is expressed on the lung epithelial cells, mediates the fusion of the cellular and viral membranes, and facilitates the entry of viral genome to the host cell. Therefore, blocking the virus-cell interaction could be a potential target for the prevention of viral infection. The binding of SARS-CoV-2 to ACE2 is a protein-protein interaction, and so, analyzing the structure of the spike glycoprotein of SARS-CoV-2 and its underlying mechanism to bind the host cell receptor would be useful for the management and treatment of COVID-19. In this study, we performed comparative in silico studies to deeply understand the structural and functional details of the interaction between the spike glycoprotein of SARS-CoV-2 and its cognate cellular receptor ACE2. According to our results, the affinity of the ACE2 receptor for SARS-CoV-2 was higher than SARS-CoV. According to the free energy decomposition of the spike glycoprotein-ACE2 complex, we found critical points in three areas which are responsible for the increased binding affinity of SARS-CoV-2 compared with SARS-CoV. These mutations occurred at the receptor-binding domain of the spike glycoprotein that play an essential role in the increasing the affinity of coronavirus to ACE2. For instance, mutations Pro462Ala and Leu472Phe resulted in the altered binding energy from - 2 kcal mol
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