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BIBTEX RIS

Bases moleculares da ação anti-inflamatória dos ácidos oleanólico e ursólico sobre as isoformas da ciclo-oxigenase por docking e dinâmica molecular

2012; Brazilian Chemical Society; Volume: 35; Issue: 2 Linguagem: Inglês

10.1590/s0100-40422012000200003

ISSN

1678-7064

Autores

Wendell Santos Magalhães, Célia Maria Corrêa, Ricardo Bicca de Alencastro, Tânus Jorge Nagem,

Tópico(s)

Synthesis and biological activity

Resumo

BY DOCKING AND MOLECULAR DYNAMICS.The triterpenoids oleanolic (OA) and ursolic (UA) acids show non-selective antiinflamatory activity in vitro for cyclooxygenase (COX) isoforms.3D conformations of OA and UA, with three possible orientations (1, 1' and 2) in the active site of isoforms COX, obtained by docking, were submitted to molecular dynamics.The results show that orientation 2 of the OA in COX-2 is more favorable because orientation 1 moved away from the active site.The carboxylate group of OA interact by hydrogen bonds with Ser353 and with Phe357 and Leu359, mediated by water, while hydroxyl in C-3 interact by hydrogen bond, mediated by water, with Tyr385.

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