RP-HPTLC Retention Data in Correlation with the In-silico ADME Properties of a Series of s-triazine Derivatives

Abstract

The properties relevant to pharmacokinetics and pharmacodynamics of four series of synthesized s-triazine derivatives have been studied by Quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by using reversed-phase high performance thin-layer chromatography (RP-HPTLC). Chromatographic retention (RM0) was correlated with selected physicochemical parameters relevant to pharmacokinetics, i.e. ADME (absorption, distribution, metabolism and excretion). In addition, the ability to act as kinase inhibitors and protease inhibitors was predicted for all investigated triazine classes. Also, in order to confirm similarities/dissimilarities between series of examined compounds, principal component analysis (PCA) based on calculated ADME properties was conducted. The RM0 values of the s-triazine derivatives have been recommended for description and evaluation of pharmacokinetic properties. According to results of this study, the synthesized s-triazine derivatives meet pharmacokinetic criteria of preselection for drug candidates.