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Advanced Analytical Tools for the Estimation of Gut Permeability of Compounds of Pharmaceutical Interest
| Content Provider | MDPI |
|---|---|
| Author | Biancolillo, Alessandra Mennitti, Luca Foschi, Martina Marini, Federico |
| Copyright Year | 2022 |
| Description | The present study aims at developing a quantitative structure–activity relationship (QSAR) model for the determination of gut permeability of 228 pharmacological drugs at different pH conditions (3, 5, 7.4, 9, intrinsic). As a consequence, five different datasets (according to the diverse permeability shown by the compounds at the different pH values) were handled, with the aim of discriminating compounds as low-permeable or high-permeable. In order to achieve this goal, molecular descriptors for all the investigated compounds were computed and then classification models calculated by means of partial least squares discriminant analysis (PLS-DA). A high predictive capability was achieved for all models, providing correct classification rates in external validation between 80% and 96%. In order to test whether a reduction in the molecular descriptors would improve predictions and provide information about the most relevant variables, a feature selection approach, covariance selection, was used to select the most relevant subsets of predictors. This led to a slight improvement in the predictive accuracies, and it has indicated that the most relevant descriptors for the discrimination of the investigated compounds into low- and high-permeable were associated with the 2D and 3D structures. |
| Starting Page | 1326 |
| e-ISSN | 20763417 |
| DOI | 10.3390/app12031326 |
| Journal | Applied Sciences |
| Issue Number | 3 |
| Volume Number | 12 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-01-26 |
| Access Restriction | Open |
| Subject Keyword | Applied Sciences Toxicology Quantitative Structure–activity Relationships (qsar) Parallel Artificial Membrane Permeability Assay (pampa) Partial Least Squares Discriminant Analysis (pls-da) Molecular Descriptors Drugs Drug Permeability Gastrointestinal Adsorption |
| Content Type | Text |
| Resource Type | Article |
