Computational evaluation of some indenopyrazole derivatives as anticancer compounds; application of QSAR and docking methodologies.
J Enzyme Inhib Med Chem
; 28(1): 16-32, 2013 Feb.
Article
em En
| MEDLINE
| ID: mdl-21999517
ABSTRACT
A computational procedure was performed on some indenopyrazole derivatives. Two important procedures in computational drug discovery, namely docking for modeling ligand-receptor interactions and quantitative structure activity relationships were employed. MIA-QSAR analysis of the studied derivatives produced a model with high predictability. The developed model was then used to evaluate the bioactivity of 54 proposed indenopyrazole derivatives. In order to confirm the obtained results through this ligand-based method, docking was performed on the selected compounds. An ADME-Tox evaluation was also carried out to search for more suitable compounds. Satisfactory bioactivities and ADME-Tox proï¬les for two of the compounds, namely 62 and S13, propose that further studies should be performed on such devoted chemical structures.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Pirazóis
/
Relação Quantitativa Estrutura-Atividade
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Quinase 2 Dependente de Ciclina
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Antineoplásicos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2013
Tipo de documento:
Article