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dc.contributor.authorM. Neto, Raimundo de A-
dc.contributor.authorSantos, Cleydson B. R-
dc.contributor.authorHenriques, Shayanne V. C-
dc.contributor.authorMachado, Letícia de O-
dc.contributor.authorCruz, Jorddy Neves-
dc.contributor.authorSilva, Carlos H. T. de P. da-
dc.contributor.authorFederico, Leonardo B-
dc.contributor.authorOliveira, Edivaldo Herculano Corrêa de-
dc.contributor.authorSouza, Michel P. C. de-
dc.contributor.authorSilva, Patrícia N. B. da-
dc.contributor.authorTaft, Carlton A-
dc.contributor.authorFerreira, Irlon M-
dc.contributor.authorGomes, Madson R. F-
dc.date.accessioned2020-11-16T17:38:31Z-
dc.date.available2020-11-16T17:38:31Z-
dc.date.issued2020-
dc.identifier.citationM. NETO, Raimundo de A. et al. Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, v. xx, n. xx. p. xx, Nov. 2020pt_BR
dc.identifier.issn0739-1102-
dc.identifier.urihttp://patua.iec.gov.br//handle/iec/4200pt_BR
dc.description.abstractGlioblastoma is an aggressive primary tumor of the central nervous system (CNS). Is the most aggressive among infiltrative gliomas arising from the CNS. This tumor has low patient survival rate and several studies aiming at developing new drugs have increased. Patients with this cancer type face significant morbidity and mortality. This study evaluated the antineoplastic activity of synthetic chalcones (3a-3f) using in vitro glioblastoma models and molecular modeling. Cytotoxicity assay showed that Astrocitoma Hospital Ofir Loyola No 1 (AHOL1) and Uppsala 87 neoplastic glioblastoma lines (U87) cellular viability were significantly reduced compared to Healthy human fibroblasts cell lines (AN27) when exposed to chalcones. Interaction with the serine amino acid was present in the most promising and the reference binder docking, suggesting its importance inhibiting cell growth. Comparative analysis between the reference ligands and the molecules showed that the amino acid LYS352 present in all fittings, suggesting that this is the main amino acid for interaction with tubulin and are consistent with those in cytotoxicity assay, suggesting antineoplastic potential in glioblastoma. Long trajectory molecular dynamics studies were also carried out in order to investigate stability and conformations amongst the chalcones bound tubulin as well, in comparison to doxorubicin (here used as control), however future studies are needed to further assess the mechanism of inhibition of chalcones used in this investigation.pt_BR
dc.language.isoengpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsAcesso Embargadopt_BR
dc.titleNovel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulationspt_BR
dc.typeArtigopt_BR
dc.subject.decsPrimarySistema Nervoso Centralpt_BR
dc.subject.decsPrimaryNeoplasias do Sistema Nervoso Centralpt_BR
dc.subject.decsPrimaryGlioblastomapt_BR
dc.subject.decsPrimaryChalconaspt_BR
dc.subject.decsPrimarySimulação de Acoplamento Molecularpt_BR
dc.subject.decsPrimarySimulação de Dinâmica Molecularpt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Departamento de Ciências Biológicas e da Saúde. Macapá, AP, Brasil.pt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Departamento de Ciências Biológicas e da Saúde. Macapá, AP, Brasil.pt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Departamento de Ciências Biológicas e da Saúde. Macapá, AP, Brasil.pt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Departamento de Ciências Biológicas e da Saúde. Macapá, AP, Brasil.pt_BR
dc.creator.affilliationUniversidade de São Paulo. Faculdade de Ciências Farmacêuticas de Ribeirão Preto. Ribeirão Preto, SP, Brasil.pt_BR
dc.creator.affilliationUniversidade de São Paulo. Faculdade de Ciências Farmacêuticas de Ribeirão Preto. Ribeirão Preto, SP, Brasil.pt_BR
dc.creator.affilliationMinistério da Saúde. Secretaria de Vigilância em Saúde. Instituto Evandro Chagas. Ananindeua, PA, Brasil.pt_BR
dc.creator.affilliationMinistério da Saúde. Secretaria de Vigilância em Saúde. Instituto Evandro Chagas. Ananindeua, PA, Brasil.pt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Colegiado de Química. Macapá, AP, Brasil.pt_BR
dc.creator.affilliationCentro Brasileiro de Pesquisas Físicas. Urca, RJ, Brasil.pt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Colegiado de Química. Macapá, AP, Brasil.pt_BR
dc.creator.affilliationUniversidade Federal do Amapá. Departamento de Ciências Biológicas e da Saúde. Macapá, AP, Brasil.pt_BR
dc.identifier.doi10.1080/07391102.2020.1839562-


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