Chemometrically processed chromatographic data in medicinal chemistry, molecular pharmacology and laboratory diagnostics

Roman Kaliszan, Medical University of Gdańsk, Gdańsk, Poland (roman.kaliszan@gumed.edu.pl)

Physicochemical interactions, which do not cause formation of  new or breaking of the existing covalent bonds in the interacting molecules of a drug and respective components of biological environment are at the basis of drug action. Analogous fundamental intermolecular interactions between analytes and components of both stationary and mobile phases determine chromatographic retention. Hence, data on chromatographic behavior of drug analytes can be used for modeling their activity in biological systems. However, elicitation of systematic information from sets of diverse retention data requires proper chemometrics processing. The widely applied approach is analysis of Quantitative Structure-Retention Relationships (QSRR), proposed by our group in 1977. Example QSRR will be presented allowing prediction of  properties of compounds, which determine their “druglikeness”, i.e. their pharmacokinetics (ADMETox) and pharmacodynamics, including biological barriers’ permeation and binding to pharmacological receptors. Emphasis will be put on combination of QSRR with mass spectrometric data in proteomics and metabolomics. QSRR models will be presented for the prediction of retention of peptides and verification of their identification, based on semiempirical structural descriptors demanding determination of retention of only 7 out of 20 existing natural amino acids. Profiles of chromatographic retention data of urine sample components will be shown to discriminate healthy subjects from cancer patients. Another QSRR model will be presented to support procedure of identification of bioanalytes of relevance for doping control, based on retention parameters in combination with the molecular descriptors, derived by calculation chemistry solely. QSRR analysis will be demonstrated to provide biorelevant information on drugs and other xenobiotics.

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Abstract Reference & Short Personal Biography of Presenting Author

Roman Kaliszan, Full Member of the Polish Academy of Sciences (PAN) and the Polish Academy of Science and Arts (PAU), Foreign Member of the Academy of Sciences and Arts of Vojvodina (VANU), Foreign Member of the National Scientific Qualification Committee (ANVUR) of Italy, honorary doctor of the Medical University of Poznań. He obtained both Ph.D. and D.Sc. in Medicinal Chemistry from the Medical University of Gdańsk, where he is a Full Professor since 1990 and where he was Vice-Rector (1999-2005) and Rector (2005-2008). He received scientific prizes of Prime Minister of Poland (twice), Hevelius Prize of Gdańsk, the Prize of the Foundation for Polish Science and the Interdisciplinary Prize of the Polish Ministry of Science. He is recipient of 2018 Tswett-Nernst Award of the European Society for Separation Sciences. He authored about 400 papers, which get the h index of 51 and about 9000 citations.