Please use this identifier to cite or link to this item: https://doi.org/10.3390/ijms21062053
Title: Mechanistic chromatographic column characterization for the analysis of flavonoids using quantitative structure?retention relationships based on density functional theory
Authors: Buszewski, B.
Žuvela, P. 
Sagandykova, G.
Walczak?skierska, J.
Pomastowski, P.
David, J.
Wong, M.W. 
Keywords: Antioxidant activity
Flavonoids
Mechanistic study
Mixed?mode HPLC
QSRR
RP?HPLC
Issue Date: 2020
Publisher: MDPI AG
Citation: Buszewski, B., Žuvela, P., Sagandykova, G., Walczak?skierska, J., Pomastowski, P., David, J., Wong, M.W. (2020). Mechanistic chromatographic column characterization for the analysis of flavonoids using quantitative structure?retention relationships based on density functional theory. International Journal of Molecular Sciences 21 (6) : 2053. ScholarBank@NUS Repository. https://doi.org/10.3390/ijms21062053
Rights: Attribution 4.0 International
Abstract: This work aimed to unravel the retention mechanisms of 30 structurally different flavonoids separated on three chromatographic columns: conventional Kinetex C18 (K?C18), Kinetex F5 (K?F5), and IAM.PC.DD2. Interactions between analytes and chromatographic phases governing the retention were analyzed and mechanistically interpreted via quantum chemical descriptors as compared to the typical ‘black box’ approach. Statistically significant consensus genetic algorithm?partial least squares (GA?PLS) quantitative structure retention relationship (QSRR) models were built and comprehensively validated. Results showed that for the K?C18 column, hydrophobicity and solvent effects were dominating, whereas electrostatic interactions were less pronounced. Similarly, for the K?F5 column, hydrophobicity, dispersion effects, and electrostatic interactions were found to be governing the retention of flavonoids. Conversely, besides hydrophobic forces and dispersion effects, electrostatic interactions were found to be dominating the IAM.PC.DD2 retention mechanism. As such, the developed approach has a great potential for gaining insights into biological activity upon analysis of interactions between analytes and stationary phases imitating molecular targets, giving rise to an exceptional alternative to existing methods lacking exhaustive interpretations. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
Source Title: International Journal of Molecular Sciences
URI: https://scholarbank.nus.edu.sg/handle/10635/196191
ISSN: 1661-6596
DOI: 10.3390/ijms21062053
Rights: Attribution 4.0 International
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