Caratterizzazione della colonna CelerisTM Arginine attraverso l'utilizzo di BR analisi e tools chemiometrici

The characterization of chromatographic columns is becoming more and more important in drug discovery because the chromatographic profiling of drug candidates in biorelevant systems allows to characterize their binding to proteins and lipids and thus predict the in vivo pharmacokinetic behaviour. Therefore, in this study we provided the characterization the main intermolecular forces governing retention in the potentially biomimetic column CelerisTM Arginine. To reach this aim we used chemometric tools, in particular the PLS-BR analysis. First of all, we will show the uniqueness of this column, i.e. the differences with other widely known stationary phases. Then, with the PLS-BR analysis we will identify which are the most influent properties that rule the retention time of the compounds in the chromatographic runs, providing predicting models for different concentrations of the mobile phase, MeCN/H2O. The PLS models will be calculated using data previously obtained for three different datasets, neutral, acidic and basic compounds, and 82 molecular descriptors. Finally, the models will be submitted to BR analysis to rationalize the type of interactions that occur between compounds and the stationary phase.