ArticleComputational and structural biotechnology journal2020
Unlocking COVID therapeutic targets: A structure-based rationale against SARS-CoV-2, SARS-CoV and MERS-CoV Spike.
Article in Computational and structural biotechnology journal, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed, 41 citations in OpenAlex.
- Dengue Virus NS5 Target Discovery: A Comprehensive in Silico Exploration of Novel Druggable Sites for Pan-Serotype Antiviral Design.International journal of molecular sciences · 2026Article
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- The Potential Mechanisms of Arrhythmia in Coronavirus disease-2019.International journal of medical sciences · 2024Review
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- A Candidate DNA Vaccine Encoding the Native SARS-CoV-2 Spike Protein Induces Anti-Subdomain 1 Antibodies.Vaccines · 2023Article
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- Identifying promising druggable binding sites and their flexibility to target the receptor-binding domain of SARS-CoV-2 spike protein.Computational and structural biotechnology journal · 2023Article
- Exploring new antiviral targets for influenza and COVID-19: Mapping promising hot spots in viral RNA polymerases.Virology · 2023Article
- Valproate-coenzyme A conjugate blocks opening of receptor binding domains in the spike trimer of SARS-CoV-2 through an allosteric mechanism.Computational and structural biotechnology journal · 2023Article
- Role of Dipeptidyl Peptidase-4 (DPP4) on COVID-19 Physiopathology.Biomedicines · 2022Review
- COVID-19: impact on Public Health and hypothesis-driven investigations on genetic susceptibility and severity.Immunogenetics · 2022Review
- An Electrostatically-steered Conformational Selection Mechanism Promotes SARS-CoV-2 Spike Protein Variation.Journal of molecular biology · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Exploring whole proteome to contrive multi-epitope-based vaccine for NeoCoV: An immunoinformtics andFrontiers in immunology · 2022Article
- Pharmaceutical Prospects of Curcuminoids for the Remedy of COVID-19: Truth or Myth.Frontiers in pharmacology · 2022Review
- Modeling the Structure-Activity Relationship of Arbidol Derivatives and Other SARS-CoV-2 Fusion Inhibitors Targeting the S2 Segment of the Spike Protein.Journal of chemical information and modeling · 2021Article
- Highly synergistic combinations of nanobodies that target SARS-CoV-2 and are resistant to escape.eLife · 2021Article
- Long Term Immune Response Produced by the SputnikV Vaccine.International journal of molecular sciences · 2021Article
- Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD.Molecules (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
There are no approved target therapeutics against SARS-CoV-2 or other beta-CoVs. The beta-CoV Spike protein is a promising target considering the critical role in viral infection and pathogenesis and its surface exposed features. We performed a structure-based strategy targeting highly conserved druggable regions resulting from a comprehensive large-scale sequence analysis and structural characterization of Spike domains across SARSr- and MERSr-CoVs. We have disclosed 28 main consensus druggable pockets within the Spike. The RBD and SD1 (S1 subunit); and the CR, HR1 and CH (S2 subunit) represent the most promising conserved druggable regions. Additionally, we have identified 181 new potential hot spot residues for the hSARSr-CoVs and 72 new hot spot residues for the SARSr- and MERSr-CoVs, which have not been described before in the literature. These sites/residues exhibit advantageous structural features for targeted molecular and pharmacological modulation. This study establishes the Spike as a promising anti-CoV target using an approach with a potential higher resilience to resistance development and directed to a broad spectrum of Beta-CoVs, including the new SARS-CoV-2 responsible for COVID-19. This research also provides a structure-based rationale for the design and discovery of chemical inhibitors, antibodies or other therapeutic modalities successfully targeting the Beta-CoV Spike protein.
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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.