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10.1080/07391102.2020.1871415

http://scihub22266oqcxt.onion/10.1080/07391102.2020.1871415
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33427102!7876913!33427102
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suck abstract from ncbi


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pmid33427102      J+Biomol+Struct+Dyn 2022 ; 40 (12): 5493-5506
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  • ACE2-derived peptides interact with the RBD domain of SARS-CoV-2 spike glycoprotein, disrupting the interaction with the human ACE2 receptor #MMPMID33427102
  • Souza PFN; Amaral JL; Bezerra LP; Lopes FES; Freire VN; Oliveira JTA; Freitas CDT
  • J Biomol Struct Dyn 2022[Aug]; 40 (12): 5493-5506 PMID33427102show ga
  • 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.
  • |*COVID-19 Drug Treatment[MESH]
  • |*Spike Glycoprotein, Coronavirus/chemistry/metabolism[MESH]
  • |Angiotensin-Converting Enzyme 2[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Peptides/chemistry/pharmacology[MESH]
  • |Peptidyl-Dipeptidase A/chemistry[MESH]
  • |Protein Binding[MESH]


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