Abstract
Thanks to the in silico approach in drug design, the identification of new molecules is enabled and facilitated, as well as the optimization of the pharmacokinetics and toxicity of compounds obtained from different sources. Chromatographic methods, on the other hand, provide accurate and reliable information on the influence of the nature of substituents and applied organic modifiers on the pharmacological behavior of compounds, relying on the existence of similarities between intermolecular interactions that determine compound behavior in biological and chromatographic media. Barbituric acid derivatives were subjected to QSRR analysis and the parameters obtained by reversed phase thin layer chromatography (RP TLC18 F254s) were correlated with selected software-derived predictors of permeability, pharmacokinetics and toxicity using the method of linear regression. Тhus satisfactory mathematical models were obtained.
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