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.
%0 Journal Article
%1 WOS:000513158600001
%A Cavada, Benildo Sousa
%A Osterne, Vinicius Jose Silva
%A Pinto-Junior, Vanir Reis
%A Souza, Luiz Augusto Gomez
%A Lossio, Claudia Figueiredo
%A Silva, Mayara Torquato Lima
%A Correia-Neto, Corneville
%A Oliveira, Messias Vital
%A Correia, Jorge Luis Almeida
%A Necol, Antonio Hadson Bastos
%A Domingos, Jorge Luiz Coelho
%A Ferreira, Wandemberg Paiva
%A Farias, Gil Aquino
%A Nascimento, Kyria Santiago
%C ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES
%D 2020
%I SPRINGER
%J JOURNAL OF MOLECULAR MODELING
%K Cancer; Lectin; Molecular Vatairea antigen; dynamics} guianensis; {Tn
%N 2
%R 10.1007/s00894-019-4281-3
%T Molecular dynamics and binding energy analysis of Vatairea guianensis
lectin: a new tool for cancer studies
%V 26
%X 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.
@article{WOS:000513158600001,
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.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES},
author = {Cavada, Benildo Sousa and Osterne, Vinicius Jose Silva and Pinto-Junior, Vanir Reis and Souza, Luiz Augusto Gomez and Lossio, Claudia Figueiredo and Silva, Mayara Torquato Lima and Correia-Neto, Corneville and Oliveira, Messias Vital and Correia, Jorge Luis Almeida and Necol, Antonio Hadson Bastos and Domingos, Jorge Luiz Coelho and Ferreira, Wandemberg Paiva and Farias, Gil Aquino and Nascimento, Kyria Santiago},
biburl = {https://www.bibsonomy.org/bibtex/2b78bb754b02fbb4a91025ffea60825de/ppgfis_ufc_br},
doi = {10.1007/s00894-019-4281-3},
interhash = {efbc5b5c8f1cdab672d5041ce46558ed},
intrahash = {b78bb754b02fbb4a91025ffea60825de},
issn = {1610-2940},
journal = {JOURNAL OF MOLECULAR MODELING},
keywords = {Cancer; Lectin; Molecular Vatairea antigen; dynamics} guianensis; {Tn},
number = 2,
publisher = {SPRINGER},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Molecular dynamics and binding energy analysis of Vatairea guianensis
lectin: a new tool for cancer studies},
tppubtype = {article},
volume = 26,
year = 2020
}