Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
2507131 | International Journal of Pharmaceutics | 2006 | 6 Pages |
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 (R2Â =Â 0.9003, 0.8150; Q2Â =Â 0.7165, 0.7630) in this paper, which were similar to models that utilized MolSurf parametrization (R2Â =Â 0.7760, 0.7180; Q2Â =Â 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.
Keywords
Related Topics
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Pharmacology, Toxicology and Pharmaceutical Science
Pharmaceutical Science
Authors
Xiao-Mei Zhuang, Jun-Hai Xiao, Jin-Tong Li, Zhen-Qing Zhang, Jin-Xiu Ruan,