Potentiometric and calorimetric data on protonation equilibria of 8-hydroxyquinoline-2-carboxylic acid and its precursors

The dataset contains data generated from instrumental analysis of acid-base properties of quinaldic acid (QA), 8-hydroxyquinoline (8-HQ) and 8-hydroxyquinoline-2-carboxylic acid (8-HQA) in aqueous solution i.e. raw data from the potentiometric, calorimetric and 1H NMR 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 83 files of different formats. Files can be opened in Hyperquad suite: HypCal; PyES, in Notepad program, in any spreadsheet program (e.g. Excel) and in any program that opens .jpg. The data was collected between October 2022 and June 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, Aneta Bagińska-Krakówka, Lidia Zuccarello, Francesca Mancuso, Giuseppe Gattuso, Gabriele Lando, Carmelo Sgarlata, Concetta De Stefano, Beata Godlewska-Żyłkiewicz, Demetrio Milea and 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 and Simona Zdancewicz created and organised the files within the dataset.