Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds
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...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-08-01
|
| Series: | Arabian Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535223003489 |
| _version_ | 1797804010994925568 |
|---|---|
| author | 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 |
| author_facet | 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 |
| author_sort | Anna Beatriz Santana Luz |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-13T05:29:40Z |
| format | Article |
| id | doaj.art-a4ebe0342f984a5c9fca4f59aca486ab |
| institution | Directory Open Access Journal |
| issn | 1878-5352 |
| language | English |
| last_indexed | 2024-03-13T05:29:40Z |
| publishDate | 2023-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Arabian Journal of Chemistry |
| spelling | doaj.art-a4ebe0342f984a5c9fca4f59aca486ab2023-06-15T04:54:50ZengElsevierArabian Journal of Chemistry1878-53522023-08-01168104886Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seedsAnna Beatriz Santana Luz0Amanda Fernandes de Medeiros1Lucas Lima Bezerra2Mayara Santa Rosa Lima3Annemberg Salvino Pereira4Emilly Guedes Oliveira e Silva5Thais Souza Passos6Norberto de Kássio Vieira Monteiro7Ana Heloneida de Araújo Morais8Biochemistry and Molecular Biology Postgraduate Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, RN 59078970, BrazilBiochemistry and Molecular Biology Postgraduate Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, RN 59078970, BrazilChemistry Postgraduate Program, Science Center, Federal University of Ceará, Fortaleza, CE 60440900, BrazilBiochemistry and Molecular Biology Postgraduate Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, RN 59078970, BrazilNutrition Course, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, RN 59078900, BrazilNutrition Course, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, RN 59078900, BrazilNutrition Postgraduate Program, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, RN 59078900, BrazilDepartment of Analytical Chemistry and Physical Chemistry, Science Center, Federal University of Ceará, Fortaleza, CE 60020181, BrazilBiochemistry and Molecular Biology Postgraduate Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, RN 59078970, Brazil; Nutrition Postgraduate Program, Center for Health Sciences, Federal University of Rio Grande do Norte, Natal, RN 59078900, Brazil; Corresponding author at: Biochemistry and Molecular Biology Postgraduate Program, Biosciences Center, Federal University of Rio Grande do Norte, Natal, RN 59078970, Brazil.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.http://www.sciencedirect.com/science/article/pii/S1878535223003489Antitrypsin activityCOVID-19ProteinPlant bioactive compounds |
| spellingShingle | 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 Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds Arabian Journal of Chemistry Antitrypsin activity COVID-19 Protein Plant bioactive compounds |
| title | Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds |
| title_full | Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds |
| title_fullStr | Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds |
| title_full_unstemmed | Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds |
| title_short | Prospecting native and analogous peptides with anti-SARS-CoV-2 potential derived from the trypsin inhibitor purified from tamarind seeds |
| title_sort | prospecting native and analogous peptides with anti sars cov 2 potential derived from the trypsin inhibitor purified from tamarind seeds |
| topic | Antitrypsin activity COVID-19 Protein Plant bioactive compounds |
| url | http://www.sciencedirect.com/science/article/pii/S1878535223003489 |
| work_keys_str_mv | AT annabeatrizsantanaluz prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT amandafernandesdemedeiros prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT lucaslimabezerra prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT mayarasantarosalima prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT annembergsalvinopereira prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT emillyguedesoliveiraesilva prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT thaissouzapassos prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT norbertodekassiovieiramonteiro prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds AT anaheloneidadearaujomorais prospectingnativeandanalogouspeptideswithantisarscov2potentialderivedfromthetrypsininhibitorpurifiedfromtamarindseeds |