ACE2-derived peptides interact with the RBD domain of SARS-CoV-2 spike glycoprotein, disrupting the interaction with the human ACE2 receptor
| Autor: | Leandro P. Bezerra, Pedro F.N. Souza, Jose T.A. Oliveira, Cleverson D.T. Freitas, Jackson L. Amaral, Valder N. Freire, Francisco E.S. Lopes |
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| Rok vydání: | 2021 |
| Předmět: |
2019-20 coronavirus outbreak
Coronavirus disease 2019 (COVID-19) Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) 030303 biophysics Molecular Dynamics Simulation Peptidyl-Dipeptidase A ACE2-derived peptides Immunological memory Biology 03 medical and health sciences Structural Biology Humans SARS-CoV-2 RBD Receptor Molecular Biology chemistry.chemical_classification 0303 health sciences SARS-CoV-2 COVID-19 General Medicine Virology COVID-19 Drug Treatment Molecular Docking Simulation chemistry Spike Glycoprotein Coronavirus Angiotensin-Converting Enzyme 2 Peptides Glycoprotein hormones hormone substitutes and hormone antagonists ACE2 receptor Protein Binding Research Article |
| Zdroj: | Journal of Biomolecular Structure and Dynamics Journal of Biomolecular Structure & Dynamics article-version (VoR) Version of Record |
| ISSN: | 1538-0254 0739-1102 |
| Popis: | Vaccines could be the solution to the current SARS-CoV-2 outbreak. However, some studies have shown that the immunological memory only lasts three months. Thus, it is imperative to develop pharmacological treatments to cope with COVID-19. Here, the in silico approach by molecular docking, dynamic simulations and quantum biochemistry revealed that ACE2-derived peptides strongly interact with the SARS-CoV-2 RBD domain of spike glycoprotein (S-RBD). ACE2-Dev-PepI, ACE2-Dev-PepII, ACE2-Dev-PepIII and ACE2-Dev-PepIV complexed with S-RBD provoked alterations in the 3D structure of S-RBD, leading to disruption of the correct interaction with the ACE2 receptor, a pivotal step for SARS-CoV-2 infection. This wrong interaction between S-RBD and ACE2 could inhibit the entry of SARS-CoV-2 in cells, and thus virus replication and the establishment of COVID-19 disease. Therefore, we suggest that ACE2-derived peptides can interfere with recognition of ACE2 in human cells by SARS-CoV-2 in vivo. Bioinformatic prediction showed that these peptides have no toxicity or allergenic potential. By using ACE2-derived peptides against SARS-CoV-2, this study points to opportunities for further in vivo research on these peptides, seeking to discover new drugs and entirely new perspectives to treat COVID-19. Communicated by Ramaswamy H. Sarma |
| Databáze: | OpenAIRE |
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