[Docking-based virtual screening of MEK1 inhibitors from Chinese herbs].
Zhongguo Zhong Yao Za Zhi
; 42(10): 1951-1956, 2017 May.
Article
em Zh
| MEDLINE
| ID: mdl-29090556
ABSTRACT
The hyperphosphorylation of MEK1(mitogen-activated protein kinase kinase 1) is one of the causesfor melanoma. It is important to discover a potential medicine for melanoma through virtual screening of chemical composition of Chinese material medica on MEK1. In this study, a docking pocket model and Flex Search model were built by using a MEK1 crystal structure, the similarity between connector conformation and gametophyte conformation in the crystal structure was 0.784.There was a linear relationship between total score and pIC50on MEK1 inhibitors, with R²=0.937, which further indicated the reliability of the virtual screening model.The search library of traditional Chinese medicine database on the Lipinski's rule was docked with the pocket model, and then 50 compounds with a totalscore of more than 7.0 were obtained by the Flex model. In this paper, top 10 active ingredients in screening results showed atotal score of more than that of positive medicines. It is expected to further research the inhibition of MEK1 and melanoma.
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Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Medicamentos de Ervas Chinesas
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MAP Quinase Quinase 1
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Simulação de Acoplamento Molecular
Idioma:
Zh
Ano de publicação:
2017
Tipo de documento:
Article