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Gene ; 539(1): 82-90, 2014 Apr 10.
Artigo em Inglês | MEDLINE | ID: mdl-24491504

RESUMO

Epidermal growth factor receptor tyrosine kinase (EGFR-TK) is an attractive target for cancer therapy. Despite a number of effective EGFR inhibitors that are constantly expanding and different methods being employed to obtain novel compounds, the search for newer EGFR inhibitors is still a major scientific challenge. In the present study, a molecular docking and molecular dynamics investigation has been carried out with an ensemble of EGFR-TK structures against a synthetically feasible library of curcumin analogs to discover potent EGFR inhibitors. To resolve protein flexibility issue we have utilized 5 EGFR wild type crystal structures during docking as this gives improved possibility of identifying an active compound as compared to using a single crystal structure. We then identified five curcumin analogs representing different scaffolds that can serve as lead molecules. Finally, the 5 ns molecular dynamics simulation shows that knoevenagel condensate of curcumin specifically C29 and C30 can be used as starting blocks for developing effective leads capable of inhibiting EGFR.


Assuntos
Curcumina/análogos & derivados , Curcumina/metabolismo , Receptores ErbB/antagonistas & inibidores , Simulação de Acoplamento Molecular/métodos , Simulação de Dinâmica Molecular , Antineoplásicos/farmacologia , Domínio Catalítico/genética , Cristalografia por Raios X , Descoberta de Drogas , Receptores ErbB/ultraestrutura , Humanos , Neoplasias/tratamento farmacológico , Relação Estrutura-Atividade
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