TY  - DATA
AU  - Poljarević, Jelena
AU  - Gal, Tamas G.
AU  - May, Nora V.
AU  - Spengler, Gabriella
AU  - Domotor, Orsolya
AU  - Savić, Aleksandar
AU  - Grgurić-Šipka, Sanja
AU  - Enyedy, Eva A.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3123
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Supplementary data for the article: Poljarević, J. M.; Tamás Gál, G.; May, N. V.; Spengler, G.; Dömötör, O.; Savić, A. R.; Grgurić-Šipka, S.; Enyedy, É. A. Comparative Solution Equilibrium and Structural Studies of Half-Sandwich Ruthenium(II)(η 6 -Toluene) Complexes of Picolinate Derivatives. J. Inorg. Biochem. 2018, 181, 74–85. https://doi.org/10.1016/j.jinorgbio.2017.12.017
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3123
ER  - 

@misc{
author = "Poljarević, Jelena and Gal, Tamas G. and May, Nora V. and Spengler, Gabriella and Domotor, Orsolya and Savić, Aleksandar and Grgurić-Šipka, Sanja and Enyedy, Eva A.",
year = "2018",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Supplementary data for the article: Poljarević, J. M.; Tamás Gál, G.; May, N. V.; Spengler, G.; Dömötör, O.; Savić, A. R.; Grgurić-Šipka, S.; Enyedy, É. A. Comparative Solution Equilibrium and Structural Studies of Half-Sandwich Ruthenium(II)(η 6 -Toluene) Complexes of Picolinate Derivatives. J. Inorg. Biochem. 2018, 181, 74–85. https://doi.org/10.1016/j.jinorgbio.2017.12.017",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3123"
}

Poljarević, J., Gal, T. G., May, N. V., Spengler, G., Domotor, O., Savić, A., Grgurić-Šipka, S.,& Enyedy, E. A.. (2018). Supplementary data for the article: Poljarević, J. M.; Tamás Gál, G.; May, N. V.; Spengler, G.; Dömötör, O.; Savić, A. R.; Grgurić-Šipka, S.; Enyedy, É. A. Comparative Solution Equilibrium and Structural Studies of Half-Sandwich Ruthenium(II)(η 6 -Toluene) Complexes of Picolinate Derivatives. J. Inorg. Biochem. 2018, 181, 74–85. https://doi.org/10.1016/j.jinorgbio.2017.12.017. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York..
https://hdl.handle.net/21.15107/rcub_cherry_3123

Poljarević J, Gal TG, May NV, Spengler G, Domotor O, Savić A, Grgurić-Šipka S, Enyedy EA. Supplementary data for the article: Poljarević, J. M.; Tamás Gál, G.; May, N. V.; Spengler, G.; Dömötör, O.; Savić, A. R.; Grgurić-Šipka, S.; Enyedy, É. A. Comparative Solution Equilibrium and Structural Studies of Half-Sandwich Ruthenium(II)(η 6 -Toluene) Complexes of Picolinate Derivatives. J. Inorg. Biochem. 2018, 181, 74–85. https://doi.org/10.1016/j.jinorgbio.2017.12.017. in Journal of Inorganic Biochemistry. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3123 .

Poljarević, Jelena, Gal, Tamas G., May, Nora V., Spengler, Gabriella, Domotor, Orsolya, Savić, Aleksandar, Grgurić-Šipka, Sanja, Enyedy, Eva A., "Supplementary data for the article: Poljarević, J. M.; Tamás Gál, G.; May, N. V.; Spengler, G.; Dömötör, O.; Savić, A. R.; Grgurić-Šipka, S.; Enyedy, É. A. Comparative Solution Equilibrium and Structural Studies of Half-Sandwich Ruthenium(II)(η 6 -Toluene) Complexes of Picolinate Derivatives. J. Inorg. Biochem. 2018, 181, 74–85. https://doi.org/10.1016/j.jinorgbio.2017.12.017" in Journal of Inorganic Biochemistry (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3123 .

TY  - JOUR
AU  - Poljarević, Jelena
AU  - Gal, Tamas G.
AU  - May, Nora V.
AU  - Spengler, Gabriella
AU  - Domotor, Orsolya
AU  - Savić, Aleksandar
AU  - Grgurić-Šipka, Sanja
AU  - Enyedy, Eva A.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2119
AB  - Five Ru(II)(eta(6)-toluene) complexes formed with 2-picolinic acid and its various derivatives have been synthesized and characterized. X-ray structures of four complexes are also reported. Complex formation processes of [Ru(II) (eta(6)-toluene)(H2O)(3)](2+) organometallic cation with the metal-free ligands were studied in aqueous solution in the presence of chloride ions by the combined use of H-1 NMR spectroscopy, UV-visible spectrophotometry and pH-potentiometry. Solution stability, chloride ion affinity and lipophilicity of the complexes were characterized together with in vitro cytotoxic and antiproliferative activity in cancer cell lines being sensitive and resistant to classic chemotherapy and in normal cells as well. Formation of mono complexes such as [Ru(eta(6)-toluene)(L) (Z)](+/0) (L: completely deprotonated ligand; Z = H2O/Cl-) with high stability and [Ru(eta(6)-toluene)(L)(OH)] was found in solution. The plc values (8.3-8.7) reflect the formation of low amount of mixed hydroxido species at pH 7.4 at 0.2 M KCl ionic strength. The complexes are fairly hydrophilic and show moderate chloride ion affinity and fast chloride-water exchange processes. The studied complexes exhibit no cytotoxic activity in human cancer cells (IC50  gt  100 mu M), only complexes formed with 2-picolinic acid (1) and its 3-methyl derivative (2) represented a moderate antiproliferative effect (IC50 = 84.8 (1), 79.2 mu M (2)) on a multidrug resistant colon adenocarcinoma cell line revealing considerable multidrug resistant selectivity. Complexes 1 and 2 bind to human serum albumin covalently and relatively slowly with moderate strength at multiple binding sites without ligand cleavage.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Comparative solution equilibrium and structural studies of half-sandwich ruthenium(II)(eta(6)-toluene) complexes of picolinate derivatives
VL  - 181
SP  - 74
EP  - 85
DO  - 10.1016/j.jinorgbio.2017.12.017
ER  - 

@article{
author = "Poljarević, Jelena and Gal, Tamas G. and May, Nora V. and Spengler, Gabriella and Domotor, Orsolya and Savić, Aleksandar and Grgurić-Šipka, Sanja and Enyedy, Eva A.",
year = "2018",
abstract = "Five Ru(II)(eta(6)-toluene) complexes formed with 2-picolinic acid and its various derivatives have been synthesized and characterized. X-ray structures of four complexes are also reported. Complex formation processes of [Ru(II) (eta(6)-toluene)(H2O)(3)](2+) organometallic cation with the metal-free ligands were studied in aqueous solution in the presence of chloride ions by the combined use of H-1 NMR spectroscopy, UV-visible spectrophotometry and pH-potentiometry. Solution stability, chloride ion affinity and lipophilicity of the complexes were characterized together with in vitro cytotoxic and antiproliferative activity in cancer cell lines being sensitive and resistant to classic chemotherapy and in normal cells as well. Formation of mono complexes such as [Ru(eta(6)-toluene)(L) (Z)](+/0) (L: completely deprotonated ligand; Z = H2O/Cl-) with high stability and [Ru(eta(6)-toluene)(L)(OH)] was found in solution. The plc values (8.3-8.7) reflect the formation of low amount of mixed hydroxido species at pH 7.4 at 0.2 M KCl ionic strength. The complexes are fairly hydrophilic and show moderate chloride ion affinity and fast chloride-water exchange processes. The studied complexes exhibit no cytotoxic activity in human cancer cells (IC50  gt  100 mu M), only complexes formed with 2-picolinic acid (1) and its 3-methyl derivative (2) represented a moderate antiproliferative effect (IC50 = 84.8 (1), 79.2 mu M (2)) on a multidrug resistant colon adenocarcinoma cell line revealing considerable multidrug resistant selectivity. Complexes 1 and 2 bind to human serum albumin covalently and relatively slowly with moderate strength at multiple binding sites without ligand cleavage.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Comparative solution equilibrium and structural studies of half-sandwich ruthenium(II)(eta(6)-toluene) complexes of picolinate derivatives",
volume = "181",
pages = "74-85",
doi = "10.1016/j.jinorgbio.2017.12.017"
}

Poljarević, J., Gal, T. G., May, N. V., Spengler, G., Domotor, O., Savić, A., Grgurić-Šipka, S.,& Enyedy, E. A.. (2018). Comparative solution equilibrium and structural studies of half-sandwich ruthenium(II)(eta(6)-toluene) complexes of picolinate derivatives. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 181, 74-85.
https://doi.org/10.1016/j.jinorgbio.2017.12.017

Poljarević J, Gal TG, May NV, Spengler G, Domotor O, Savić A, Grgurić-Šipka S, Enyedy EA. Comparative solution equilibrium and structural studies of half-sandwich ruthenium(II)(eta(6)-toluene) complexes of picolinate derivatives. in Journal of Inorganic Biochemistry. 2018;181:74-85.
doi:10.1016/j.jinorgbio.2017.12.017 .

Poljarević, Jelena, Gal, Tamas G., May, Nora V., Spengler, Gabriella, Domotor, Orsolya, Savić, Aleksandar, Grgurić-Šipka, Sanja, Enyedy, Eva A., "Comparative solution equilibrium and structural studies of half-sandwich ruthenium(II)(eta(6)-toluene) complexes of picolinate derivatives" in Journal of Inorganic Biochemistry, 181 (2018):74-85,
https://doi.org/10.1016/j.jinorgbio.2017.12.017 . .

TY  - DATA
AU  - Racz, Anita
AU  - Andrić, Filip
AU  - Bajusz, David
AU  - Héberger, Karoly
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3041
PB  - Springer, New York
T2  - Metabolomics
T1  - Supplementary data for the article: Rácz, A.; Andrić, F.; Bajusz, D.; Héberger, K. Binary Similarity Measures for Fingerprint Analysis of Qualitative Metabolomic Profiles. Metabolomics 2018, 14 (3). https://doi.org/10.1007/s11306-018-1327-y
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3041
ER  - 

@misc{
author = "Racz, Anita and Andrić, Filip and Bajusz, David and Héberger, Karoly",
year = "2018",
publisher = "Springer, New York",
journal = "Metabolomics",
title = "Supplementary data for the article: Rácz, A.; Andrić, F.; Bajusz, D.; Héberger, K. Binary Similarity Measures for Fingerprint Analysis of Qualitative Metabolomic Profiles. Metabolomics 2018, 14 (3). https://doi.org/10.1007/s11306-018-1327-y",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3041"
}

Racz, A., Andrić, F., Bajusz, D.,& Héberger, K.. (2018). Supplementary data for the article: Rácz, A.; Andrić, F.; Bajusz, D.; Héberger, K. Binary Similarity Measures for Fingerprint Analysis of Qualitative Metabolomic Profiles. Metabolomics 2018, 14 (3). https://doi.org/10.1007/s11306-018-1327-y. in Metabolomics
Springer, New York..
https://hdl.handle.net/21.15107/rcub_cherry_3041

Racz A, Andrić F, Bajusz D, Héberger K. Supplementary data for the article: Rácz, A.; Andrić, F.; Bajusz, D.; Héberger, K. Binary Similarity Measures for Fingerprint Analysis of Qualitative Metabolomic Profiles. Metabolomics 2018, 14 (3). https://doi.org/10.1007/s11306-018-1327-y. in Metabolomics. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3041 .

Racz, Anita, Andrić, Filip, Bajusz, David, Héberger, Karoly, "Supplementary data for the article: Rácz, A.; Andrić, F.; Bajusz, D.; Héberger, K. Binary Similarity Measures for Fingerprint Analysis of Qualitative Metabolomic Profiles. Metabolomics 2018, 14 (3). https://doi.org/10.1007/s11306-018-1327-y" in Metabolomics (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3041 .

TY  - JOUR
AU  - Racz, Anita
AU  - Andrić, Filip
AU  - Bajusz, David
AU  - Héberger, Karoly
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2101
AB  - Introduction Contemporary metabolomic fingerprinting is based on multiple spectrometric and chromatographic signals, used either alone or combined with structural and chemical information of metabolic markers at the qualitative and semiquantitative level. However, signal shifting, convolution, and matrix effects may compromise metabolomic patterns. Recent increase in the use of qualitative metabolomic data, described by the presence (1) or absence (0) of particular metabolites, demonstrates great potential in the field of metabolomic profiling and fingerprint analysis. Objectives The aim of this study is a comprehensive evaluation of binary similarity measures for the elucidation of patterns among samples of different botanical origin and various metabolomic profiles. Methods Nine qualitative metabolomic data sets covering a wide range of natural products and metabolomic profiles were applied to assess 44 binary similarity measures for the fingerprinting of plant extracts and natural products. The measures were analyzed by the novel sum of ranking differences method (SRD), searching for the most promising candidates. Results Baroni-Urbani-Buser (BUB) and Hawkins-Dotson (HD) similarity coefficients were selected as the best measures by SRD and analysis of variance (ANOVA), while Dice (Di1), Yule, Russel-Rao, and Consonni-Todeschini 3 ranked the worst. ANOVA revealed that concordantly and intermediately symmetric similarity coefficients are better candidates for metabolomic fingerprinting than the asymmetric and correlation based ones. The fingerprint analysis based on the BUB and HD coefficients and qualitative metabolomic data performed equally well as the quantitative metabolomic profile analysis. Conclusion Fingerprint analysis based on the qualitative metabolomic profiles and binary similarity measures proved to be a reliable way in finding the same/similar patterns in metabolomic data as that extracted from quantitative data.
PB  - Springer, New York
T2  - Metabolomics
T1  - Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles
VL  - 14
IS  - 3
DO  - 10.1007/s11306-018-1327-y
ER  - 

@article{
author = "Racz, Anita and Andrić, Filip and Bajusz, David and Héberger, Karoly",
year = "2018",
abstract = "Introduction Contemporary metabolomic fingerprinting is based on multiple spectrometric and chromatographic signals, used either alone or combined with structural and chemical information of metabolic markers at the qualitative and semiquantitative level. However, signal shifting, convolution, and matrix effects may compromise metabolomic patterns. Recent increase in the use of qualitative metabolomic data, described by the presence (1) or absence (0) of particular metabolites, demonstrates great potential in the field of metabolomic profiling and fingerprint analysis. Objectives The aim of this study is a comprehensive evaluation of binary similarity measures for the elucidation of patterns among samples of different botanical origin and various metabolomic profiles. Methods Nine qualitative metabolomic data sets covering a wide range of natural products and metabolomic profiles were applied to assess 44 binary similarity measures for the fingerprinting of plant extracts and natural products. The measures were analyzed by the novel sum of ranking differences method (SRD), searching for the most promising candidates. Results Baroni-Urbani-Buser (BUB) and Hawkins-Dotson (HD) similarity coefficients were selected as the best measures by SRD and analysis of variance (ANOVA), while Dice (Di1), Yule, Russel-Rao, and Consonni-Todeschini 3 ranked the worst. ANOVA revealed that concordantly and intermediately symmetric similarity coefficients are better candidates for metabolomic fingerprinting than the asymmetric and correlation based ones. The fingerprint analysis based on the BUB and HD coefficients and qualitative metabolomic data performed equally well as the quantitative metabolomic profile analysis. Conclusion Fingerprint analysis based on the qualitative metabolomic profiles and binary similarity measures proved to be a reliable way in finding the same/similar patterns in metabolomic data as that extracted from quantitative data.",
publisher = "Springer, New York",
journal = "Metabolomics",
title = "Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles",
volume = "14",
number = "3",
doi = "10.1007/s11306-018-1327-y"
}

Racz, A., Andrić, F., Bajusz, D.,& Héberger, K.. (2018). Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles. in Metabolomics
Springer, New York., 14(3).
https://doi.org/10.1007/s11306-018-1327-y

Racz A, Andrić F, Bajusz D, Héberger K. Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles. in Metabolomics. 2018;14(3).
doi:10.1007/s11306-018-1327-y .

Racz, Anita, Andrić, Filip, Bajusz, David, Héberger, Karoly, "Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles" in Metabolomics, 14, no. 3 (2018),
https://doi.org/10.1007/s11306-018-1327-y . .