| Autor: |
Anna Beatriz Santana Luz, Amanda Fernandes de Medeiros, Lucas Lima Bezerra, Mayara Santa Rosa Lima, Annemberg Salvino Pereira, Emilly Guedes Oliveira e Silva, Thais Souza Passos, Norberto de Kássio Vieira Monteiro, Ana Heloneida de Araújo Morais |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
Arabian Journal of Chemistry, Vol 16, Iss 8, Pp 104886- (2023) |
| Druh dokumentu: |
article |
| ISSN: |
1878-5352 |
| DOI: |
10.1016/j.arabjc.2023.104886 |
| Popis: |
The study aimed to prospect in silico native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds (TTIp). From the most stable theoretical model of TTIp (TTIp 56/287), in silico cleavage was performed for the theoretical identification of native peptides and generation of analogous peptides. The anti-SARS-CoV-2 potential was investigated through molecular dynamics (MD) simulation between the peptides and binding sites of transmembrane serine protease 2 (TMPRSS2), responsible for the entry of SARS-CoV-2 into the host cell. Five native and analogous peptides were obtained and validated through chemical and physical parameters. The best interaction potential energy (IPE) occurred between TMPRSS2 and one of the native peptides obtained by cleavage with trypsin and its analogous peptide. Thus, both peptides showed many hydrophobic residues, a common physical–chemical property among the peptides that inhibit the entry of enveloped viruses, such as SARS-CoV-2, present in specific drugs to treat COVID-19. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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