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University of Bialystok

(Uniwersytet w Białymstoku)

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Thermodynamic protonation dataset of hydroxyquinoline isomers

Version 1.0

Baryłka, Anna; Santonoceta, Giuseppina D.G.; Gattuso, Giuseppe; Godlewska-Żyłkiewicz, Beata; Sgarlata, Carmelo; Milea, Demetrio; Gama, Sofia, 2026, "Thermodynamic protonation dataset of hydroxyquinoline isomers", https://doi.org/10.18150/S01ZYA, RepOD, V1

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Description

The dataset contains data generated from instrumental analysis of acid-base properties of hydroxyquinolines (2-HQ, 4-HQ, 6-HQ and 8-HQ) in aqueous solution i.e. raw data from the potentiometric, spectrophotometric and calorimetric titrations, spreadsheets with required calculations, spreadsheets with the conditions of the experiments, graphs and text files. The research was conducted as part of the grant project.

Project context:

This project aimed to investigate the coordination properties of selected tryptophan metabolites (TrpM) towards biologically relevant metal ions and to evaluate the impact of their metal complex formation on biological systems. The study integrated chemical speciation, thermodynamic analysis, synthesis and characterization of metal complexes, and biological evaluation in cellular and bacterial models.

The project involved: (i) determination of acid–base and metal-binding properties of TrpM in solution; (ii) synthesis and structural characterization of the corresponding metal complexes; (iii) evaluation of their stability and interactions in biological media; (iv) in vitro assessment of cytotoxicity and cellular uptake in representative human cell lines; (v) investigation of antimicrobial activity and effects on gut microbiota; and (vi) interpretation of biological activity through chemical modeling and speciation analysis.

The project integrated coordination chemistry with in vitro biological evaluation to correlate metal complex formation with anticancer and antibacterial effects. The results are expected to contribute to a better understanding of metal-dependent biological mechanisms and support the development of new therapeutic strategies.

The presented dataset contains 118 files of different formats. Files can be opened in Hyperquad suite: HypCal, HypSpec; PyES, in any spreadsheet program (e.g. Excel) and in any program that opens .jpg. The data was collected between November 2022 and December 2023 at research institutions located in Bialystok, Poland; Catania, Italy; Lisbon, Portugal; Messina, Italy. The creators of the files presented in this dataset were: Anna Baryłka, Giuseppina D.G. Santonoceta, Giuseppe Gattuso, Beata Godlewska-Żyłkiewicz, Carmelo Sgarlata, Demetrio Milea, Sofia Gama.

The research was conducted as part of the grant project, which was led by prof. dr hab. Beata Godlewska-Żyłkiewicz. The project was funded by the National Science Centre, Poland (NCN) under the OPUS grant, no. 2020/39/B/ST4/03060.

Detailed characteristics of the file structure, data formats, and contents of individual folders can be found in the README.txt file included with the collection.

Dataset authors: Anna Baryłka, Izabela Ryza and Simona Zdancewicz created and organised the files within the dataset.

Subject

Chemistry

Keyword

Hydroxyquinolines, Thermodynamic parameters, pH potentiometry, UV–Vis spectrophotometry, Isothermal titration calorimetry

Related Publication

A. Baryłka, G. D.G. Santonoceta, G. Gattuso, B. Godlewska-Żyłkiewicz, C.Sgarlata, D. Milea, S. Gama, (2025), Acid-base properties of hydroxyquinolines in aqueous solution: Effect of hydroxyl group position on thermodynamic protonation parameters, Journal of Molecular Liquids, 417, 126671, https://doi.org/10.1016/j.molliq.2024.126671 https://doi.org/10.1016/j.molliq.2024.126671 doi: 10.1016/j.molliq.2024.126671

License

CC BY - Creative Commons Attribution 4.0

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1 to 10 of 118 Files

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			Original Format Archival Format (.tab)
		readme.txt Plain Text - 28.0 KB - Mar 5, 2026 - 1 Download MD5: a6e0416de4593157f6e88391d1d1137d License: CC BY - Creative Commons Attribution 4.0	Preview Download
		2hq15_01.mis Plain Text - 5.9 KB - Mar 5, 2026 - 1 Download MD5: 7266e48e97d6429ebc1e81d57e70a8cb License: CC BY - Creative Commons Attribution 4.0 This is an input file, prepared for BSTAC program based on the data obtained from potentiometric titrations, used to determine protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 288.15 K	Preview Download
		2hq15_01.o Plain Text - 25.1 KB - Mar 5, 2026 - 1 Download MD5: e90c9dfa66d7c76f8a44e5ce56852046 License: CC BY - Creative Commons Attribution 4.0 This is an output file from the BSTAC program, it contains calculated values of protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 288.15 K	Preview Download
		2hq25_02.mis Plain Text - 6.6 KB - Mar 5, 2026 - 1 Download MD5: 9505d6c3384b2291a5c2ea1b006de783 License: CC BY - Creative Commons Attribution 4.0 This is an input file, prepared for BSTAC program based on the data obtained from potentiometric titrations, used to determine protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 298.15 K	Preview Download
		2hq25_02.o Plain Text - 26.4 KB - Mar 5, 2026 - 1 Download MD5: cce88b3e7f82154992fae963ac5049e7 License: CC BY - Creative Commons Attribution 4.0 This is an output file from the BSTAC program, it contains calculated values of protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 298.15 K	Preview Download
		2hq37_03.mis Plain Text - 9.0 KB - Mar 5, 2026 - 1 Download MD5: f2cb704f1709bf4adfd3206070687a87 License: CC BY - Creative Commons Attribution 4.0 This is an input file, prepared for BSTAC program based on the data obtained from potentiometric titrations, used to determine protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 310.15 K	Preview Download
		2hq37_03.o Plain Text - 64.0 KB - Mar 5, 2026 - 1 Download MD5: e05e5074dd5433fbda0946352959d675 License: CC BY - Creative Commons Attribution 4.0 This is an output file from the BSTAC program, it contains calculated values of protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 310.15 K	Preview Download
		2hq45_04.mis Plain Text - 10.3 KB - Mar 5, 2026 - 1 Download MD5: ebdbead991276d90ec0ad5ee20cb21bf License: CC BY - Creative Commons Attribution 4.0 This is an input file, prepared for BSTAC program based on the data obtained from potentiometric titrations, used to determine protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 318.15 K	Preview Download
		2hq45_04.o Plain Text - 67.3 KB - Mar 5, 2026 - 1 Download MD5: 77ee83ec33aa1189d54078ce16c514a5 License: CC BY - Creative Commons Attribution 4.0 This is an output file from the BSTAC program, it contains calculated values of protonation constant of 2-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 318.15 K	Preview Download
		4hq15_01.mis Plain Text - 9.1 KB - Mar 5, 2026 - 1 Download MD5: 8065810cb8670a522d3407fa970449f2 License: CC BY - Creative Commons Attribution 4.0 This is an input file, prepared for BSTAC program based on the data obtained from potentiometric titrations, used to determine protonation constants of 4-hydroxyquinoline, in KCl at I = 0.2 mol dm-3 and T = 288.15 K	Preview Download

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