Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies
The Tn antigen is an epitope containing N-acetyl-D-galactosamine present in the extracellular matrix of some carcinoma cells in humans, and it is often used as a biomarker. Lectins are proteins capable of binding to carbohydrates and can be used as a molecular tool to recognize antigens and to diffe...
| Autor principal: | Cavada, B. S. |
|---|---|
| Outros Autores: | Osterne, Vinicius José Silva, Pinto-Junior, Vanir Reis, Souza, Luis Augusto Gomes, Lóssio, Cláudia Figueiredo, Silva, Mayara Torquato Lima da, Correia-Neto, Corneville, Oliveira, Messias Vital, Correia, Jorge Luís Almeida, Neco, Antonio Hadson Bastos, Domingos, Jorge Luiz Coelho, Ferreira, Wandemberg Paiva, Farias, Gil Aquino, Nascimento, K. S. |
| Grau: | Artigo |
| Idioma: | English |
| Publicado em: |
Journal of Molecular Modeling
2020
|
| Assuntos: | |
| Acesso em linha: |
https://repositorio.inpa.gov.br/handle/1/16523 |
| id |
oai:repositorio:1-16523 |
|---|---|
| recordtype |
dspace |
| spelling |
oai:repositorio:1-16523 Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies Cavada, B. S. Osterne, Vinicius José Silva Pinto-Junior, Vanir Reis Souza, Luis Augusto Gomes Lóssio, Cláudia Figueiredo Silva, Mayara Torquato Lima da Correia-Neto, Corneville Oliveira, Messias Vital Correia, Jorge Luís Almeida Neco, Antonio Hadson Bastos Domingos, Jorge Luiz Coelho Ferreira, Wandemberg Paiva Farias, Gil Aquino Nascimento, K. S. Carbohydrate Lectin Ligand N Acetylgalactosamine Tn Antigen Binding Affinity Cancer Research Energy Extracellular Matrix Legume Molecular Dynamics Molecular Interaction Molecular Mechanics Molecular Recognition Nonhuman Seed Plant Priority Journal Surface Area Vatairea Guianensis The Tn antigen is an epitope containing N-acetyl-D-galactosamine present in the extracellular matrix of some carcinoma cells in humans, and it is often used as a biomarker. Lectins are proteins capable of binding to carbohydrates and can be used as a molecular tool to recognize antigens and to differentiate cancer cells from normal cells. In this context, the present work aimed to characterize the interaction of Vatairea guianensis seed lectin with N-acetyl-D-galactosamine and the Tn antigen by molecular dynamics and molecular mechanics/Poisson–Boltzmann solvent-accessible surface area analysis. This study revealed new interacting residues not previously identified in static analysis of the three-dimensional structures of Vatairea lectins, as well as the configuration taken by the carbohydrate recognition domain, as it interacts with each ligand. During the molecular dynamics simulations, Vatairea guianensis lectin was able to bind stably to Tn antigen, which, as seen previously for other lectins, enables its use in cancer research, diagnosis, and therapy. This work further demonstrates the efficiency of bioinformatics in lectinology. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature. 2020-06-15T21:35:09Z 2020-06-15T21:35:09Z 2020 Artigo https://repositorio.inpa.gov.br/handle/1/16523 10.1007/s00894-019-4281-3 en Volume 26, Número 2 Restrito Journal of Molecular Modeling |
| institution |
Instituto Nacional de Pesquisas da Amazônia - Repositório Institucional |
| collection |
INPA-RI |
| language |
English |
| topic |
Carbohydrate Lectin Ligand N Acetylgalactosamine Tn Antigen Binding Affinity Cancer Research Energy Extracellular Matrix Legume Molecular Dynamics Molecular Interaction Molecular Mechanics Molecular Recognition Nonhuman Seed Plant Priority Journal Surface Area Vatairea Guianensis |
| spellingShingle |
Carbohydrate Lectin Ligand N Acetylgalactosamine Tn Antigen Binding Affinity Cancer Research Energy Extracellular Matrix Legume Molecular Dynamics Molecular Interaction Molecular Mechanics Molecular Recognition Nonhuman Seed Plant Priority Journal Surface Area Vatairea Guianensis Cavada, B. S. Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| topic_facet |
Carbohydrate Lectin Ligand N Acetylgalactosamine Tn Antigen Binding Affinity Cancer Research Energy Extracellular Matrix Legume Molecular Dynamics Molecular Interaction Molecular Mechanics Molecular Recognition Nonhuman Seed Plant Priority Journal Surface Area Vatairea Guianensis |
| description |
The Tn antigen is an epitope containing N-acetyl-D-galactosamine present in the extracellular matrix of some carcinoma cells in humans, and it is often used as a biomarker. Lectins are proteins capable of binding to carbohydrates and can be used as a molecular tool to recognize antigens and to differentiate cancer cells from normal cells. In this context, the present work aimed to characterize the interaction of Vatairea guianensis seed lectin with N-acetyl-D-galactosamine and the Tn antigen by molecular dynamics and molecular mechanics/Poisson–Boltzmann solvent-accessible surface area analysis. This study revealed new interacting residues not previously identified in static analysis of the three-dimensional structures of Vatairea lectins, as well as the configuration taken by the carbohydrate recognition domain, as it interacts with each ligand. During the molecular dynamics simulations, Vatairea guianensis lectin was able to bind stably to Tn antigen, which, as seen previously for other lectins, enables its use in cancer research, diagnosis, and therapy. This work further demonstrates the efficiency of bioinformatics in lectinology. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature. |
| format |
Artigo |
| author |
Cavada, B. S. |
| author2 |
Osterne, Vinicius José Silva Pinto-Junior, Vanir Reis Souza, Luis Augusto Gomes Lóssio, Cláudia Figueiredo Silva, Mayara Torquato Lima da Correia-Neto, Corneville Oliveira, Messias Vital Correia, Jorge Luís Almeida Neco, Antonio Hadson Bastos Domingos, Jorge Luiz Coelho Ferreira, Wandemberg Paiva Farias, Gil Aquino Nascimento, K. S. |
| author2Str |
Osterne, Vinicius José Silva Pinto-Junior, Vanir Reis Souza, Luis Augusto Gomes Lóssio, Cláudia Figueiredo Silva, Mayara Torquato Lima da Correia-Neto, Corneville Oliveira, Messias Vital Correia, Jorge Luís Almeida Neco, Antonio Hadson Bastos Domingos, Jorge Luiz Coelho Ferreira, Wandemberg Paiva Farias, Gil Aquino Nascimento, K. S. |
| title |
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| title_short |
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| title_full |
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| title_fullStr |
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| title_full_unstemmed |
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| title_sort |
molecular dynamics and binding energy analysis of vatairea guianensis lectin: a new tool for cancer studies |
| publisher |
Journal of Molecular Modeling |
| publishDate |
2020 |
| url |
https://repositorio.inpa.gov.br/handle/1/16523 |
| _version_ |
1787143179803295744 |
| score |
11.755432 |