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Molecular modeling of the antigen-antibody complex to the investigations of autoimmune demyelinating diseases

Grant number: 14/12082-4
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): December 01, 2014
Effective date (End): November 30, 2018
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Cooperation agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
Principal researcher:Fabio de Lima Leite
Grantee:Jéssica Cristiane Magalhães Ierich
Home Institution: Centro de Ciências e Tecnologias para a Sustentabilidade (CCTS). Universidade Federal de São Carlos (UFSCAR). Sorocaba , SP, Brazil

Abstract

The multiple sclerosis (MS) is an inflammatory demyelinating autoimmune disease that causes axonal damage. The molecular mechanisms involved in the evolution of this disease still unknown by the scientific community, even though the research efforts involving experimental autoimmune encephalomyelitis - EAE. The immunologic system has a key role on the development of the MS. The literature reports that the autoreactive antibodies participate against the myelin oligodendrocyte glycoprotein (MOG) and against the myelin basic protein (MBP). In this project, Computational Molecular Modeling will be employed to elucidate the antibody interactions with antigens from the myelin. Homology Modeling, Molecular Docking, Molecular Dynamic Simulation and Quantum Dynamics are the set of computational methodologies to be used in this study. The correlation between theoretical and experimental (Atomic Force Microscopy, AFM) results is obtained statistically by using Steered Molecular Dynamics, SMD. Computational approaches will allow a detailed quantification of the forces involved in humoral molecular response from the EAE and MS. Also, the reactive sites of the studied molecules will be predicted since the difficult to its interpretation experimentally. (AU)

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Scientific publications (9)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
GARCIA, PAMELA SOTO; BRUM, DORALINA GUIMARAES; OLIVEIRA JR, OSVALDO N.; HIGA, AKEMI MARTINS; MAGALHAES IERICH, JESSICA CRISTIANE; MORAES, ARIANA DE SOUZA; SHIMIZU, FLAVIO MAKOTO; OKUDA-SHINAGAWA, NANCY M.; PERONI, LUIS ANTONIO; DA GAMA, PAULO DINIZ; TERESA MACHINI, M.; LEITE, FABIO LIMA. Nanoimmunosensor based on atomic force spectroscopy to detect anti-myelin basic protein related to early-stage multiple sclerosis. ULTRAMICROSCOPY, v. 211, APR 2020. Web of Science Citations: 0.
ANDRADE, MARIANA A.; RODRIGUES, LIVIA F.; LERICH, JESSICA C. M.; MELENDEZ, MATIAS E.; CARVALHO, ANDRE L.; DE CARVALHO, ANA C.; STEFFENS, CLARICE; ABDALLA, FABIO C.; OLIVEIRA, JR., OSVALDO N.; LEITE, FABIO L. A Nanomechanical Genosensor Using Functionalized Cantilevers to Detect the Cancer Biomarkers miRNA-203 and miRNA-205. IEEE SENSORS JOURNAL, v. 20, n. 6, p. 2860-2867, MAR 15 2020. Web of Science Citations: 0.
HIGA, AKEMI M.; MAMBRINI, GIOVANNI P.; IERICH, JESSICA C. M.; GARCIA, PAMELA S.; SCRAMIN, JULIANA A.; PERONI, LUIS A.; OKUDA-SHINAGAWA, NANCY M.; MACHINI, M. TERESA; TRIVINHO-STRIXINO, FRANCISCO; LEITE, FABIO L. Peptide-Conjugated Silver Nanoparticle for Autoantibody Recognition. Journal of Nanoscience and Nanotechnology, v. 19, n. 12, p. 7564-7573, DEC 2019. Web of Science Citations: 3.
MORAES, ARIANA DE SOUZA; BRUM, DORALINA GUIMARAES; MAGALHAES IERICH, JESSICA CRISTIANE; HIGA, AKEMI MARTINS; JABUR ASSIS, AMANDA STEFANIE; MIYAZAKI, CELINA MASSUMI; SHIMIZU, FLAVIO MAKOTO; PERONI, LUIS ANTONIO; MACHINI, M. TERESA; BARREIRA, AMILTON ANTUNES; FERREIRA, MARYSTELA; OLIVEIRA JR, OSVALDO N.; LEITE, FABIO LIMA. A highly specific and sensitive nanoimmunosensor for the diagnosis of neuromyelitis optica spectrum disorders. SCIENTIFIC REPORTS, v. 9, NOV 6 2019. Web of Science Citations: 0.
MAGALHAES IERICH, JESSICA CRISTIANE; BRUM, DORALINA GUIMARAES; MORAES, ARIANA DE SOUZA; HIGA, AKEMI MARTINS; GARCIA, PAMELA SOTO; MIYAZAKI, CELINA MASSUMI; FERREIRA, MARYSTELA; PERONI, LUIS ANTONIO; DE OLIVEIRA, GUEDMILLER SOUZA; FRANCA, EDUARDO DE FARIA; GOMIDE FREITAS, LUIZ CARLOS; LEITE, FABIO LIMA. Antibody-mediated biorecognition of myelin oligodendrocyte glycoprotein: computational evidence of demyelination-related epitopes. SCIENTIFIC REPORTS, v. 9, FEB 14 2019. Web of Science Citations: 1.
OLIVEIRA, GUEDMILLER S.; IERICH, JESSICA C. M.; MORAES, ARIANA S.; SILVA, GISELA B. R. F.; LIU, YANYUN; NETO, LOURIVAL R. DE S.; FARIA, ROBERTO R.; FRANCA, EDUARDO F.; FREITAS, LUIZ C. G.; BRIGGS, JAMES M.; LEITE, FABIO L. Immobilization and unbinding investigation of the antigen -antibody complex using theoretical and experimental techniques. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 86, p. 219-227, JAN 2019. Web of Science Citations: 0.
RODRIGUES, L. F.; IERICH, J. C. M.; ANDRADE, M. A.; HAUSEN, M. A.; LEITE, F. L.; MOREAU, ALBERTO L. D.; STEFFENS, CLARICE. Nanomechanical Cantilever-Based Sensor: An Efficient Tool to Measure the Binding Between the Herbicide Mesotrione and 4-Hydroxyphenylpyruvate Dioxygenase. NANO, v. 12, n. 7 JUL 2017. Web of Science Citations: 3.
IERICH, JESSICA C. M.; OLIVEIRA, GUEDMILLER S.; VIG, ANA C. A.; AMARANTE, ADRIANO M.; FRANCA, EDUARDO F.; LEITE, FABIO L.; MASCARENHAS, YVONNE P. A Computational Protein Structure Refinement of the Yeast Acetohydroxyacid Synthase. Journal of the Brazilian Chemical Society, v. 26, n. 8, p. 1702-1709, AUG 2015. Web of Science Citations: 2.
GARCIA, PAMELA SOTO; DARIO MOREAU, ALBERTO LUIS; MAGALHAES IERICH, JESSICA CRISTIANE; ARAUJO VIG, ANA CAROLINA; HIGA, AKEMI MARTINS; OLIVEIRA, GUEDMILLER S.; ABDALLA, FABIO CAMARGO; HAUSEN, MOEMA; LEITE, FABIO L. A Nanobiosensor Based on 4-Hydroxyphenylpyruvate Dioxygenase Enzyme for Mesotrione Detection. IEEE SENSORS JOURNAL, v. 15, n. 4, p. 2106-2113, APR 2015. Web of Science Citations: 11.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.