PMID: 15367375Sep 16, 2004Paper

A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture

Journal of Pharmacy & Pharmaceutical Sciences : a Publication of the Canadian Society for Pharmaceutical Sciences, Société Canadienne Des Sciences Pharmaceutiques
Yovani Marrero PonceFrancisco Torrens

Abstract

Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability across the (Caco-2) cells monolayer could be obtained by the application of new molecular descriptors. A novel topologic-molecular approach to computer molecular design ( TOMOCOMD-CARDD ) has been used to estimate the intestinal-epithelial transport of drug in Caco-2 cell culture. The Permeability Coefficients in Caco-2 cells (P) for 33 structurally diverse drugs were well described using quadratic indices of the molecular pseudograph's atom adjacency matrix as molecular descriptors. A quantitative model that discriminates the high-absorption compounds from those with moderate-poor absorption was obtained for the training data set, showing a global classification of 87.87%. In addition, two QSPerR models, through a multiple linear regression, were obtained to predict the P [apical to basolateral (AP-->BL) and basolateral to apical (BL-->AP)]. A leave- n -out and leave- one -out cross-validation procedure revealed that the discriminant and regression models respectively, had a good predictability. Furthermore, others 18 drugs were selected as a test set in order to assess the predictive power of the models and the accuracy of the final pred...Continue Reading

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