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Title: Planejamento e avaliação in sílica de análogos de lapachol em enzima alvo de Leishmania (Leishmania) amazonensis
Other Titles: Design and evaluation in silico of Lapachol analogs in enzyme of the Leshmania (Leshmania) amazonensis
metadata.dc.creator: FERREIRA, Érica Patrícia dos Reis
metadata.dc.contributor.advisor1: SANTOS, Lourivaldo da Silva
Keywords: Lapachol
Leishmania amazonensis
Issue Date: 9-Nov-2017
Publisher: Universidade Federal do Pará
Citation: FERREIRA, Érica Patrícia dos Reis. Planejamento e avaliação in sílica de análogos de lapachol em enzima alvo de Leishmania (Leishmania) amazonensis. Orientador: Lourivaldo da Silva Santos. 2017. 112 f. Dissertação (Mestrado em Ciências Farmacêuticas) - Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, 2017. Disponível em: Acesso em:.
Abstract: The study aims to design and evaluate antiamastigote activity of Leishmania amazonensis and cytotoxicity Lapachol analogues. The studies predictive pharmacokinetic characteristics were performed, toxicological, biological activity and molecular docking or molecular docking. For pharmacokinetic and toxicological characteristics used the online program PreADMET while biological activities were assessed by online program Prediction Spectra of Activity is Substances (PASS). For the molecular docking analysis, the therapeutic target was selected Triponationa reductase, and the evaluation of interaction between the molecules and target this protein was performed by the virtual Molegro program docker (MVD). The extraction and isolation of Lapachol was performed and its identification was performed by nuclear magnetic resonance spectroscopy (NMR). All analogs Lapachol and are well absorbed from the intestine with the absorption ranging from 79.745% to 99.056%, furthermore inhibit the cytochrome P450 (CYP). Almost half of the molecules tested (42.1%) had moderate distribution into the central nervous system (CNS), including Lapachol, while the remainder have high distribution. The results of the toxicity of the molecules studied suggest that 63.16% are mutagenic and carcinogenic, which includes Lapachol and 10.5% and 5.26% are carcinogenic and mutagenic, respectively, but showed 21.05% not exhibit cytotoxicity. In molecular docking the substances studied showed less energy than the standard substance, although they have good interaction with energies between 94.343 to 115.635 kJ / mol. The Lapachol was isolated and identified. According with to the analogo results show that with the best characteristics was the 3,4-dihydroxy-2- (2-hydroxy-3-methylbutil) nafthalen-1 (4H) -one.
Appears in Collections:Dissertações em Ciências Farmacêuticas (Mestrado) - PPGCF/ICS

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