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

التفاصيل البيبلوغرافية
العنوان: Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies.
المؤلفون: Cavada BS; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil. bscavada@ufc.br., Osterne VJS; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil., Pinto-Junior VR; Departmento de Fisica, Universidade Federal do Ceará, Fortaleza, CE, Brazil., Souza LAG; Instituto Nacional de Pesquisa da Amazonia, Manaus, AM, Brazil., Lossio CF; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil., Silva MTL; Departamento de Bioquimica, Universidade Federal de Santa Catarina, Florianópolis, SC, Brazil., Correia-Neto C; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil., Oliveira MV; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil., Correia JLA; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil., Neco AHB; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil., Domingos JLC; Departmento de Fisica, Universidade Federal do Ceará, Fortaleza, CE, Brazil., Ferreira WP; Departmento de Fisica, Universidade Federal do Ceará, Fortaleza, CE, Brazil., Farias GA; Departmento de Fisica, Universidade Federal do Ceará, Fortaleza, CE, Brazil., Nascimento KS; Departmento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Mister Hull Avenue s/n. Campus do Pici, Bloco 907, Fortaleza, CE, 60455-970, Brazil. kyriasantiago@gmail.com.
المصدر: Journal of molecular modeling [J Mol Model] 2020 Jan 07; Vol. 26 (2), pp. 22. Date of Electronic Publication: 2020 Jan 07.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Berlin : Springer, c1996-
مواضيع طبية MeSH: Molecular Dynamics Simulation*, Fabaceae/*chemistry , Plant Lectins/*chemistry, Humans ; Neoplasms ; Protein Domains
مستخلص: 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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فهرسة مساهمة: Keywords: Cancer; Lectin; Molecular dynamics; Tn antigen; Vatairea guianensis
المشرفين على المادة: 0 (Plant Lectins)
تواريخ الأحداث: Date Created: 20200109 Date Completed: 20201008 Latest Revision: 20201008
رمز التحديث: 20240628
DOI: 10.1007/s00894-019-4281-3
PMID: 31912427
قاعدة البيانات: MEDLINE
الوصف
تدمد:0948-5023
DOI:10.1007/s00894-019-4281-3