ArticleJournal of chemical theory and computation2021
Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 61 papers.
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61 citing papers in PubMed, 84 citations in OpenAlex.
- Natural Selection-Guided ACE2-Targeted Molecular Imaging: A New Paradigm for PET Tracer Development.Chemical & biomedical imaging · 2026Article
- Impacts of neutralizing antibody responses on SARS-CoV-2 evolution and its associated disease progression.Immunity & inflammation · 2026Article
- Improving directed evolution strategies: error-prone PCR optimization for SARS-CoV-2 spike receptor binding domain.Molecular biology reports · 2025Article
- Exploring the Intrinsic Structural Plasticity and Conformational Dynamics of Human Beta Coronavirus Spike Glycoproteins.Journal of chemical information and modeling · 2025Article
- Subtle Changes at the RBD/hACE2 Interface During SARS-CoV-2 Variant Evolution: A Molecular Dynamics Study.Biomolecules · 2025Article
- Binding affinity between coronavirus spike protein and human ACE2 receptor.Computational and structural biotechnology journal · 2024Review
- The Functions of SARS-CoV-2 Receptors in Diabetes-Related Severe COVID-19.International journal of molecular sciences · 2024Review
- A high-throughput response to the SARS-CoV-2 pandemic.SLAS discovery : advancing life sciences R & D · 2024Article
- Identifications of novel host cell factors that interact with the receptor-binding domain of the SARS-CoV-2 spike protein.The Journal of biological chemistry · 2024Article
- The Recognition Pathway of the SARS-CoV-2 Spike Receptor-Binding Domain to Human Angiotensin-Converting Enzyme 2.Molecules (Basel, Switzerland) · 2024Article
- SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study.The journal of physical chemistry. B · 2024Article
- Many Roles of Carbohydrates: A Computational Spotlight on the Coronavirus S Protein Binding.ACS applied bio materials · 2024Review
- Advances in nanobiosensors during the COVID-19 pandemic and future perspectives for the post-COVID era.Nano convergence · 2024Review
- Interaction of toll-like receptors and ACE-2 with different variants of SARS-CoV-2: A computational analysis.BioImpacts : BI · 2024Article
- Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern.Molecular diversity · 2023Article
- Biophysical investigation of interactions between SARS-CoV-2 spike protein and neuropilin-1.Protein science : a publication of the Protein Society · 2023Article
- An Analysis of the Capturing and Passing Ability of a DNA Origami Nanocarrier with the Aid of Molecular Dynamics Simulation.Molecular biotechnology · 2023Article
- Nanostructures for prevention, diagnosis, and treatment of viral respiratory infections: from influenza virus to SARS-CoV-2 variants.Journal of nanobiotechnology · 2023Review
- CHARMM-GUIJournal of chemical theory and computation · 2023Review
- Article
1 more citing papers are in PubMed but not listed here.
Corrections and comments
- Erratum issued
- Update of
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7 authors at 1 institution in 1 country.
Funding
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of the current coronavirus disease 2019 (COVID-19) pandemic. It is known that the receptor-binding domain (RBD) of the spike protein of SARS-CoV-2 interacts with the human angiotensin-converting enzyme 2 (ACE2) receptor, initiating the entry of SARS-CoV-2. Since its emergence, a number of SARS-CoV-2 variants have been reported, and the variants that show high infectivity are classified as variants of concern according to the United States Centers for Disease Control and Prevention. In this study, we performed both all-atom steered molecular dynamics (SMD) simulations and microscale thermophoresis (MST) experiments to characterize the binding interactions between ACE2 and RBD of all current variants of concern (Alpha, Beta, Gamma, and Delta) and two variants of interest (Epsilon and Kappa). We report that RBD of the Alpha (N501Y) variant requires the highest amount of force initially to be detached from ACE2 due to the N501Y mutation in addition to the role of N90-glycan, followed by Beta/Gamma (K417N/T, E484 K, and N501Y) or Delta (L452R and T478 K) variants. Among all variants investigated in this work, RBD of the Epsilon (L452R) variant is relatively easily detached from ACE2. Our results from both SMD simulations and MST experiments indicate what makes each variant more contagious in terms of RBD and ACE2 interactions. This study could shed light on developing new drugs to inhibit SARS-CoV-2 entry effectively.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.