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Article

Evaluation of Physicochemical Properties of Ipsapirone Derivatives Based on Chromatographic and Chemometric Approaches

by
Wiktor Nisterenko
1,
Damian Kułaga
2,
Mateusz Woziński
1,
Yash Raj Singh
3,
Beata Judzińska
4,5,
Karolina Jagiello
4,5,
Katarzyna Ewa Greber
1,
Wiesław Sawicki
1 and
Krzesimir Ciura
5,*
1
Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Gdańsk, Aleja Generała Józefa Hallera 107, 80-416 Gdańsk, Poland
2
Department of Organic Chemistry and Technology, Faculty of Chemical Engineering and Technology, Cracow University of Technology, 24 Warszawska Street, 31-155 Cracow, Poland
3
Department of Pharmaceutical Quality Assurance, LJ Institute of Pharmacy, LJ University, Ahmedabad 382210, India
4
QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland
5
Laboratory of Environmental Chemoinformatics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(8), 1862; https://doi.org/10.3390/molecules29081862
Submission received: 29 March 2024 / Revised: 14 April 2024 / Accepted: 16 April 2024 / Published: 19 April 2024
(This article belongs to the Special Issue Chromatography and Spectrometry in Food Safety and Pharmaceutical Analysis)
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Abstract

Drug discovery is a challenging process, with many compounds failing to progress due to unmet pharmacokinetic criteria. Lipophilicity is an important physicochemical parameter that affects various pharmacokinetic processes, including absorption, metabolism, and excretion. This study evaluated the lipophilic properties of a library of ipsapirone derivatives that were previously synthesized to affect dopamine and serotonin receptors. Lipophilicity indices were determined using computational and chromatographic approaches. In addition, the affinity to human serum albumin (HSA) and phospholipids was assessed using biomimetic chromatography protocols. Quantitative Structure–Retention Relationship (QSRR) methodologies were used to determine the impact of theoretical descriptors on experimentally determined properties. A multiple linear regression (MLR) model was calculated to identify the most important features, and genetic algorithms (GAs) were used to assist in the selection of features. The resultant models showed commendable predictive accuracy, minimal error, and good concordance correlation coefficient values of 0.876, 0.149, and 0.930 for the validation group, respectively.
Keywords: ipsapirone derivatives; lipophilicity; QSAR; machine learning ipsapirone derivatives; lipophilicity; QSAR; machine learning

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MDPI and ACS Style

Nisterenko, W.; Kułaga, D.; Woziński, M.; Singh, Y.R.; Judzińska, B.; Jagiello, K.; Greber, K.E.; Sawicki, W.; Ciura, K. Evaluation of Physicochemical Properties of Ipsapirone Derivatives Based on Chromatographic and Chemometric Approaches. Molecules 2024, 29, 1862. https://doi.org/10.3390/molecules29081862

AMA Style

Nisterenko W, Kułaga D, Woziński M, Singh YR, Judzińska B, Jagiello K, Greber KE, Sawicki W, Ciura K. Evaluation of Physicochemical Properties of Ipsapirone Derivatives Based on Chromatographic and Chemometric Approaches. Molecules. 2024; 29(8):1862. https://doi.org/10.3390/molecules29081862

Chicago/Turabian Style

Nisterenko, Wiktor, Damian Kułaga, Mateusz Woziński, Yash Raj Singh, Beata Judzińska, Karolina Jagiello, Katarzyna Ewa Greber, Wiesław Sawicki, and Krzesimir Ciura. 2024. "Evaluation of Physicochemical Properties of Ipsapirone Derivatives Based on Chromatographic and Chemometric Approaches" Molecules 29, no. 8: 1862. https://doi.org/10.3390/molecules29081862

APA Style

Nisterenko, W., Kułaga, D., Woziński, M., Singh, Y. R., Judzińska, B., Jagiello, K., Greber, K. E., Sawicki, W., & Ciura, K. (2024). Evaluation of Physicochemical Properties of Ipsapirone Derivatives Based on Chromatographic and Chemometric Approaches. Molecules, 29(8), 1862. https://doi.org/10.3390/molecules29081862

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