LAUSR

Abstract In the early stages of drug discovery, beyond the biological activity screening, the physicochemical properties including lipophilicity, ionization, solubility as well as metabolic profiling and protein-binding affinity should be determined for each drug candidate. The aim of the presented investigation was the transfer of biopartitioning micellar chromatography (BMC) proposed by Medina-Hernandez and co-workers to micellar electrokinetic chromatography (MEKC). Therefore, biopartitioning micellar electrokinetic chromatography (BMEKC) was demonstrated as an alternative tool for estimation of biological properties of drug candidates. To simplify the data processing of developed approach and increase the assay throughput, the application of apparent retention factor (kapp) was proposed. Based on introduced kapp, simple molecular descriptors, protein binding constant and biological properties like blood-brain barrier (BBB) permeability, quantitative retention–activity relationships (QRARs) models were established. These results indicated usefulness of BMEKC method. In comparison to BMC, the proposed BMEKC method offers significant reduction of reagents consumption which meet green analytical chemistry principles.