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Molecules 2017, 22(6), 952;

Lipophilicity Studies on Thiosemicarbazide Derivatives

Department of Organic Chemistry, Medical University, Chodźki 4a, 20-093 Lublin, Poland
Department of Inorganic Chemistry, Medical University, Chodźki 4a, 20-093 Lublin, Poland
Institute of Applied Radiation Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Łódź, Poland
Author to whom correspondence should be addressed.
Academic Editor: Diego Muñoz-Torrero
Received: 8 April 2017 / Accepted: 1 June 2017 / Published: 8 June 2017
(This article belongs to the Section Medicinal Chemistry)
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The lipophilicity of two series of thiosemicarbazide derivatives was assessed by the RP-HPLC method with the RP-18 chromatographic column and the methanol–water mixture as the mobile phase. Distribution coefficients logPHPLC were compared to calculated values generated by commonly used AClogP software and quantum chemical calculations. The reliability of the predictions was evaluated using the correlation matrix and PCA. For 4-benzoylthiosemicarbazides, a high correlation between theoretical and experimental logP parameters was obtained using the XlogP3 algorithm, while for 4-aryl/(cyclohexyl)thiosemicarbazides, the XlogP2 parameter was strongly correlated with the experimentally obtained logP. View Full-Text
Keywords: thiosemicarbazide derivatives; RP-HPLC; logP; PCA; bacterial type IIA topoisomerases thiosemicarbazide derivatives; RP-HPLC; logP; PCA; bacterial type IIA topoisomerases

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Paneth, A.; Hawrył, A.; Plech, T.; Hawrył, M.; Świeboda, R.; Janowska, D.; Wujec, M.; Paneth, P. Lipophilicity Studies on Thiosemicarbazide Derivatives. Molecules 2017, 22, 952.

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