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Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies

Authors
  • Cavada, Benildo Sousa1
  • Osterne, Vinicius Jose Silva1
  • Pinto-Junior, Vanir Reis2
  • Souza, Luiz Augusto Gomez3
  • Lossio, Claudia Figueiredo1
  • Silva, Mayara Torquato Lima4
  • Correia-Neto, Corneville1
  • Oliveira, Messias Vital1
  • Correia, Jorge Luis Almeida1
  • Neco, Antonio Hadson Bastos1
  • Domingos, Jorge Luiz Coelho2
  • Ferreira, Wandemberg Paiva2
  • Farias, Gil Aquino2
  • Nascimento, Kyria Santiago1
  • 1 Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil , Fortaleza (Brazil)
  • 2 Universidade Federal do Ceará, Fortaleza, CE, Brazil , Fortaleza (Brazil)
  • 3 Instituto Nacional de Pesquisa da Amazonia, Manaus, AM, Brazil , Manaus (Brazil)
  • 4 Universidade Federal de Santa Catarina, Florianópolis, SC, Brazil , Florianópolis (Brazil)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Jan 07, 2020
Volume
26
Issue
2
Identifiers
DOI: 10.1007/s00894-019-4281-3
Source
Springer Nature
Keywords
License
Yellow

Abstract

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.

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