A simplified model to predict P-glycoprotein interacting drugs from 3D molecular interaction field.
Int J Pharm
; 309(1-2): 109-14, 2006 Feb 17.
Article
em En
| MEDLINE
| ID: mdl-16376035
ABSTRACT
A new two components partial least squares discriminant analysis (PLS) model for the prediction of P-glycoprotein-associated ATPase activity of drugs by using VolSurf compute theoretical molecular descriptors derived from 3D molecular interaction field was reported in the present study. By using 27 diverse drugs from literature, two models were constructed (R(2)=0.9003, 0.8150; Q(2)=0.7165, 0.7630) in this paper, which were similar to models that utilized MolSurf parametrization (R(2)=0.7760, 0.7180; Q(2)=0.7420, 0.6950) by using 22 drugs reported in the same literature. The results investigated VolSurf software was superior to MolSurf in its simplicity. Properties associated with the volume, polarizability, and hydrogen bond could have important impact on the P-glycoprotein-associated ATPase activity.
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Base de dados:
MEDLINE
Assunto principal:
Preparações Farmacêuticas
/
Modelos Moleculares
/
Membro 1 da Subfamília B de Cassetes de Ligação de ATP
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Ano de publicação:
2006
Tipo de documento:
Article