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

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


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)
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, . (14/12082-4, 10/10813-0, 14/21530-0, 15/06847-0)
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; et al. Nanoimmunosensor based on atomic force spectroscopy to detect anti-myelin basic protein related to early-stage multiple sclerosis. ULTRAMICROSCOPY, v. 211, . (14/50869-6, 12/50839-4, 13/14262-7, 14/12082-4, 14/21530-0, 15/06847-0, 15/14360-4)
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, . (11/17840-6, 13/09746-5, 14/12082-4, 10/04599-6, 07/05089-9, 13/21958-8, 08/57859-5)
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; et al. Antibody-mediated biorecognition of myelin oligodendrocyte glycoprotein: computational evidence of demyelination-related epitopes. SCIENTIFIC REPORTS, v. 9, . (13/09746-5, 14/12082-4, 14/15093-7, 14/21530-0, 12/50839-4, 15/05283-6, 14/26369-3, 14/50869-6, 15/06847-0, 16/19387-0)
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.; et al. Immobilization and unbinding investigation of the antigen -antibody complex using theoretical and experimental techniques. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 86, p. 219-227, . (12/50839-4, 15/05283-6, 13/09746-5, 14/21530-0, 14/12082-4, 14/26369-3, 15/06847-0)
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, . (13/09746-5, 14/12082-4, 10/04599-6, 07/05089-9, 13/21958-8, 14/26369-3, 14/12466-7, 08/57859-5)
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, . (14/12082-4)
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, . (14/50869-6, 13/14262-7, 14/12082-4, 15/25549-0)
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; et al. A highly specific and sensitive nanoimmunosensor for the diagnosis of neuromyelitis optica spectrum disorders. SCIENTIFIC REPORTS, v. 9, . (16/19387-0, 14/50869-6, 13/14262-7, 14/15093-7, 12/50839-4, 14/12082-4, 15/05283-6, 15/06847-0, 15/14360-4)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
IERICH, Jéssica Cristiane Magalhães. Molecular modeling of the antigen-antibody complex to the investigation of autoimmune demyelinating diseases. 2018. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Medicina Tropical de São Paulo (IMT) São Paulo.

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