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J Biomol Struct Dyn ; 40(22): 12184-12193, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-34468278

RESUMO

Pregnane derivatives have been studied mainly for their 5α-reductase activity. However, the anti-inflammatory activities of such compounds are still poorly explored. In the search for new anti-inflammatory agents, seven new pregnane derivatives 6a-g, with cinnamic acid esters at C-3 were prepared and fully characterized. The anti-inflammatory activity of compounds was assessed in TPA induced mice ear model. From them, compound 6 b was the most active to reduce edema, with an ED50 of 0.017 mg/ear. Also, Molecular Docking and Molecular Dynamics studies were performed to identify a potential molecular target related to the inflammatory process. The in vivo results suggest that 6 b could be a potent anti-inflammatory compound, while in silico studies suggest its interaction with some critical enzymes in the inflammatory response.


Assuntos
Anti-Inflamatórios , Edema , Camundongos , Animais , Simulação de Acoplamento Molecular , Anti-Inflamatórios/farmacologia , Edema/tratamento farmacológico , Simulação de Dinâmica Molecular , Pregnanos/uso terapêutico , Relação Estrutura-Atividade
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