Lipophilicity Studies on Thiosemicarbazide Derivatives
| Autor: | Piotr Paneth, Tomasz Plech, Dominika Janowska, Ryszard Świeboda, Agata Paneth, Monika Wujec, Anna Hawrył, Mirosław A. Hawrył |
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| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
thiosemicarbazide derivatives
Pharmaceutical Science 01 natural sciences Article Analytical Chemistry lcsh:QD241-441 logP lcsh:Organic chemistry Computational chemistry Phase (matter) Drug Discovery Physical and Theoretical Chemistry Chromatography High Pressure Liquid Quantum chemical PCA Chromatography 010405 organic chemistry Chemistry Methanol 010401 analytical chemistry Organic Chemistry Water Semicarbazides 0104 chemical sciences Chemistry (miscellaneous) RP-HPLC Lipophilicity bacterial type IIA topoisomerases Quantum Theory Molecular Medicine Chromatographic column Hydrophobic and Hydrophilic Interactions Algorithms Software |
| Zdroj: | Molecules; Volume 22; Issue 6; Pages: 952 Molecules, Vol 22, Iss 6, p 952 (2017) Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules22060952 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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