| Author | Cortopassi, Wilian Augusto | |
| Author | Oliveira, Aline Alves | |
| Author | Guimarães, Ana Paula | |
| Author | Rennó, Magdalena Nascimento | |
| Author | Krettli, Antoniana Ursine | |
| Author | França, Tanos Celmar Costa | |
| Access date | 2017-02-07T17:36:13Z | |
| Available date | 2017-02-07T17:36:13Z | |
| Document date | 2011 | |
| Citation | CORTOPASSI, Wilian Augusto et al. Docking studies on the binding of quinoline derivatives and hematin to Plasmodium falciparum lactate dehydrogenase. Journal of Biomolecular Structure & Dynamics, v. 29, n. 1, p. 207-2018, 2011. | pt_BR |
| ISSN | 1567-2026 | pt_BR |
| URI | https://www.arca.fiocruz.br/handle/icict/17710 | |
| Language | eng | pt_BR |
| Publisher | Taylor & Francis | pt_BR |
| Rights | restricted access | pt_BR |
| Subject in Portuguese | PfLDH | pt_BR |
| Subject in Portuguese | Malaria | pt_BR |
| Subject in Portuguese | Plasmodium falciparum. | pt_BR |
| Title | Docking studies on the binding of quinoline derivatives and hematin to Plasmodium falciparum lactate dehydrogenase | pt_BR |
| Type | Article | |
| DOI | 10.1080/07391102.2011.10507383 | |
| Abstract | The literature has reported that ferriprotoporphyrin IX (hematin) intoxicates the malarial parasite through competition with NADH for the active site of the enzyme lactate dehydrogenase (LDH). In order to avoid this, the parasite polymerizes hematin to hemozoin. The quinoline derivatives are believed to form complexes with dimeric hematin, avoiding the formation of hemozoin and still inhibiting LDH. In order to investigate this hypothesis we calculated the docking energies of NADH and some quinoline derivatives (in the free forms and in complex with dimeric hematin) in the active site of the Plasmodium falciparum LDH (PfLDH). Ours results showed better docking score values to the complexes when compared to the free compounds, pointing them as more efficient inhibitors of PfLDH. Further we performed Molecular Dynamics (MD) simulations studies on the best docking conformation of the complex chloroquine-dimeric hematin with PfLDH. Our in silico results corroborate experimental data suggesting a possible action route for the quinoline derivatives in the inhibition of PfLDH. | pt_BR |
| Affilliation | Instituto Militar de Engenharia. Laboratorio de Modelagem Molecular aplicada à Defesa Quimica e Biologica. Rio de Janeiro, RJ, Brasil/Pontificia Universidade Católica do Rio de Janeiro. Departamento de Quimica. Rio de Janeiro, RJ, Brasil | pt_BR |
| Affilliation | Instituto Militar de Engenharia. Laboratorio de Modelagem Molecular aplicada à Defesa Quimica e Biologica. Rio de Janeiro, RJ, Brasil | pt_BR |
| Affilliation | Instituto Militar de Engenharia. Laboratorio de Modelagem Molecular aplicada à Defesa Quimica e Biologica. Rio de Janeiro, RJ, Brasil | pt_BR |
| Affilliation | Universidade Federal do Rio de Janeiro. Curso de Farmacia. Rio de Janeiro, RJ, Brasil | pt_BR |
| Affilliation | Fundação Oswaldo Cruz. Centro de Pesquisa Rene Rachou. Laboratorio de Malaria. Belo Horizonte, MG, Brasil | pt_BR |
| Affilliation | Instituto Militar de Engenharia. Laboratorio de Modelagem Molecular aplicada à Defesa Quimica e Biologica. Rio de Janeiro, RJ, Brasil | pt_BR |
| Subject | Lactate dehydrogenase | pt_BR |
| Subject | PfLDH | pt_BR |
| Subject | Malaria | pt_BR |
| Subject | Plasmodium falciparum. | pt_BR |
| Embargo date | 2039-01-01 | |
