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Docking and molecular dynamics studies of human ezrin protein with a modelled SARS-CoV-2 endodomain and their interaction with potential invasion inhibitors

Chellasamy et al., Journal of King Saud University - Science, doi:10.1016/j.jksus.2022.102277
Aug 2022  
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In Silico study of SARS-CoV-1&2 endodomains and ezrin docking, identifying ivermectin, quercetin, calcifediol, calcitriol, selamectin, and minocycline as potential therapeutic drugs with strong ezrin binding which may restrict viral endodomain interaction while also stabilizing ezrin, thereby reducing virus fusion and infection.
Ivermectin, better known for antiparasitic activity, is a broad spectrum antiviral with activity against many viruses including H7N7 Götz, Dengue Tay, Wagstaff, HIV-1 Wagstaff, Simian virus 40 Wagstaff (B), Zika Barrows, Yang, West Nile Yang, Yellow Fever Mastrangelo, Varghese, Japanese encephalitis Mastrangelo, Chikungunya Varghese, Semliki Forest virus Varghese, Human papillomavirus Li, Epstein-Barr Li, BK Polyomavirus Bennett, and Sindbis virus Varghese.
Ivermectin is an inhibitor of importin-α/β-dependent nuclear import of viral proteins Götz, Kosyna, Wagstaff, Wagstaff (B), a SARS-CoV-2 3CLpro inhibitor Mody, binds to glycan sites on the SARS-CoV-2 spike protein preventing interaction with blood and epithelial cells and inhibiting hemagglutination Boschi, exhibits dose-dependent inhibition of lung injury Abd-Elmawla, Ma, may inhibit SARS-CoV-2 induced formation of fibrin clots resistant to degradation Vottero, shows protection against inflammation, cytokine storm, and mortality in an LPS mouse model of severe infection/inflammation that shares key pathological features of severe COVID-19 DiNicolantonio, Zhang, may be beneficial in severe COVID-19 by binding IGF1 to inhibit the promotion of inflammation, fibrosis, and cell proliferation that leads to lung damage Zhao, may minimize SARS-CoV-2 induced cardiac damage Liu, Liu (B), has immunomodulatory Munson and anti-inflammatory DiNicolantonio (B), Yan properties, and has an extensive and very positive safety profile Descotes.
This study includes quercetin, vitamin D, and ivermectin.
Chellasamy et al., 10 Aug 2022, peer-reviewed, 2 authors.
Contact: selvaakumar.c@dypatil.edu, eleanorwatson@connect.glos.ac.uk.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Docking and molecular dynamics studies of human ezrin protein with a modelled SARS-CoV-2 endodomain and their interaction with potential invasion inhibitors
Selvaa Kumar Chellasamy, Eleanor Watson
Journal of King Saud University - Science, doi:10.1016/j.jksus.2022.102277
This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Conflicts of Interest: The authors declare no competing or conflicting interests.
References
Bairoch, Apweiler, The Swiss-Prot protein sequence database: its relevance to human molecular medical research, J. Mol. Med
Berendsen, GROMACS: A message-passing parallel molecular dynamics implementation, Comp. Phys. Comm
Berman, Westbrook, Feng, Gilliland, Bhat et al., The protein data bank, Nucleic Acids Res
Biovia, Systèmes, None
Bretscher, Edwards, Fehon, ERM proteins and merlin: integrators at the cell cortex, Nat. Rev. Mol. Cell Biol
Bulut, Hong, Chen, Beauchamp, Rahim et al., Small molecule inhibitors of ezrin inhibit the invasive phenotype of osteosarcoma cells, Oncogene Jan, doi:10.1038/onc.2011.245
Chen, Sawaya, Phillips, Reisler, Quinlan, Multiple Forms of Spire-Actin Complexes and their Functional Consequences, J. Biol. Chem
Ehsani, COVID-19 and iron dysregulation: distant sequence similarity between hepcidin and the novel coronavirus spike glycoprotein, Biol Direct, doi:10.1186/s13062-020-00275-2
Fehon, Mcclatchey, Bretscher, Organizing the cell cortex: the role of
Fehr, Perlman, Coronaviruses: an overview of their replication and 15. pathogenesis, Methods Mol. Biol
Fievet, Louvard, Arpin, ERM proteins in epithelial cell organization and 13. functions, Biochim Biophys Acta
Gautreau, Poullet, Louvard, Arpin, Ezrin, a plasma membrane-microfilament linker, signals cell survival through the phosphatidylinositol 3-kinase/Akt pathway
Jorgensen, Chandrasekhar, Madura, Impey, Klein, Comparison of simple potential functions for simulating liquid water, J. Chem. Phys
Kim, Thiessen, Bolton, Chen, Fu et al., PubChem Substance and Compound databases, Nucleic Acids Res
Kumar, Kumar, Wei, Comparative docking studies to understand the binding affinity of nicotine with soluble ACE2 (sACE2)-SARS-CoV-2 complex over sACE2, Toxicology Reports
Laskowski, Macarthur, Moss, Thornton, PROCHECK -a program to check the stereochemical quality of protein structures, J. App. Cryst
Li, Li, Farzan, Harrison, Structure of SARS coronavirus spike receptor binding domain complexed with receptor, Science
Lu, Hu, Wang, Qi, Gao et al., Molecular basis of binding between novel human coronavirus MERS-CoV and its receptor. CD26, Nature
Lu, Zhao, Li, Genomic characterization and epidemiology of 2019 novel coronavirus: implications for virus origins and receptor binding, Lancet
Millet, Kien, Cheung, Siu, Chan et al., Ezrin interacts with the SARS coronavirus spike protein and restrains infection at the entry stage, PLoS One, doi:10.1371/journal.pone.0049566
Miteva, Guyon, Tufféry, Frog2: Efficient 3D conformation ensemble generator for small compounds, Nucleic Acids Res. Jul
Morris, Huey, Lindstrom, Sanner, Belew et al., Autodock4 and AutoDockTools4: automated docking with selective receptor flexibility, J. Computational Chemistry
Nose, A unified formulation of the constant temperature molecular dynamics methods, The Journal of Chemical Physics
Paules, Marston, Fauci, Coronavirus infections-more than just the common cold, JAMA
Petit, Chouljenko, Iyer, Colgrove, Farzan et al., Palmitoylation of the cysteine-rich endodomain of the SARS-coronavirus spike glycoprotein is important for spike-mediated cell fusion, Virology Apr
Phang, Harrop, Duff, Sokolova, Crossett et al., Structural characterization suggests models for monomeric and dimeric forms of full length ezrin, Biochem. J
Ramadan, Mayilsamy, Mcgill, Ghosh, Giulianotti et al., Identification of SARS-CoV-2 Spike Palmitoylation Inhibitors That Results in Release of Attenuated Virus with Reduced Infectivity, Viruses
Schwede, Kopp, Guex, Peitsch, SWISS-MODEL: an automated protein homology-modelling server, Nucleic Acids Res. Jul
Shaw Research, Maestro-Desmond Interoperability Tools, version 3.6
Smith, Nassar, Bretscher, Cerione, Andrew et al., Structure of the active N-terminal domain of Ezrin. Conformational and mobility changes identify keystone interactions, J. Biol. Chem. Feb, doi:10.1074/jbc.M210601200
Turunen, Wahlström, Vaheri, Ezrin has a COOH-terminal actin-binding site that is conserved in the ezrin protein family, J. Cell Biol
Van Zundert, Melquiond, Bonvin, Integrative Modeling of Biomolecular Complexes: HADDOCKing with Cryo-Electron Microscopy Data, Structure
Wiederstein, Sippl, ProSA-web: interactive web service for the recognition of errors in three-dimensional structures of proteins, Nucleic Acids Research
Xia, Domains and Functions of Spike Protein in Sars-Cov-2 in the Context of Vaccine Design, Viruses, doi:10.3390/v1301010
Xue, Rodrigues, Kastritis, Bonvin, Vangone, PRODIGY: a web server for predicting the binding affinity of protein-protein complexes, Bioinformatics
Zhang, Holmes, A genomic perspective on the origin and emergence of SARS-CoV 2, Cell
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