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Lipophilicity estimation and characterization of selected steroid derivatives of biomedical importance applying RP HPLC.
Jevric, Lidija R; Karadzic, Milica Z; Mandic, Anamarija I; Podunavac Kuzmanovic, Sanja O; Kovacevic, Strahinja Z; Nikolic, Andrea R; Okljesa, Aleksandar M; Sakac, Marija N; Penov Gasi, Katarina M; Stojanovic, Srdan Z.
Afiliación
  • Jevric LR; Faculty of Technology Novi Sad, University of Novi Sad, Bulevar Cara Lazara 1, 21000 Novi Sad, Serbia.
  • Karadzic MZ; Faculty of Technology Novi Sad, University of Novi Sad, Bulevar Cara Lazara 1, 21000 Novi Sad, Serbia. Electronic address: mkaradza@uns.ac.rs.
  • Mandic AI; Institute of Food Technology, University of Novi Sad, Bulevar Cara Lazara 1, 21000 Novi Sad, Serbia.
  • Podunavac Kuzmanovic SO; Faculty of Technology Novi Sad, University of Novi Sad, Bulevar Cara Lazara 1, 21000 Novi Sad, Serbia.
  • Kovacevic SZ; Faculty of Technology Novi Sad, University of Novi Sad, Bulevar Cara Lazara 1, 21000 Novi Sad, Serbia.
  • Nikolic AR; Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovica 3, 21000 Novi Sad, Serbia.
  • Okljesa AM; Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovica 3, 21000 Novi Sad, Serbia.
  • Sakac MN; Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovica 3, 21000 Novi Sad, Serbia.
  • Penov Gasi KM; Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovica 3, 21000 Novi Sad, Serbia.
  • Stojanovic SZ; Faculty of Pharmacy, Trg Mladenaca 5, 21000 Novi Sad, Serbia.
J Pharm Biomed Anal ; 134: 27-35, 2017 Feb 05.
Article en En | MEDLINE | ID: mdl-27871054
The present paper deals with chromatographic lipophilicity determination of twenty-nine selected steroid derivatives using reversed-phase high-performance liquid chromatography (RP HPLC) combined with two mobile phase, acetonitrile-water and methanol-water. Chromatographic behavior of four groups (triazole and tetrazole, toluenesulfonylhydrazide, nitrile and dinitrile and dione) of selected steroid derivatives was studied. Investigated compounds were grouped using principal component analysis (PCA) according to their logk values for both mobile phases. Grouping was in the very good accordance with the polarity and lipophilicity of the investigated compounds. QSRR (quantitative structure-retention relationship) approach was used to model chromatographic lipophilicity behavior using molecular descriptors. Modeling was performed using linear regression (LR) and multiple linear regression (MLR) methods. The most influential molecular descriptors were lipophilicity descriptors that are important for molecules ability to pass through biological membranes and geometrical descriptors. All established LR-QSRR and MLR-QSRR models were statistically validated by standards, cross- and external validation parameters as well as with two graphical methods. According to all these assessments, MLR models were better for chromatographic lipophilicity prediction. It was shown that chromatographic systems with methanol-water were better for modeling of logk than systems with acetonitrile-water, as well as the systems that contained lower volume fractions of organic component in mobile phase. Modeling was performed in order to obtain lipophilicity profiles of investigated compounds as future drug candidates of biomedical importance.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Esteroides / Modelos Moleculares / Cromatografía de Fase Inversa Tipo de estudio: Prognostic_studies Idioma: En Revista: J Pharm Biomed Anal Año: 2017 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
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Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Esteroides / Modelos Moleculares / Cromatografía de Fase Inversa Tipo de estudio: Prognostic_studies Idioma: En Revista: J Pharm Biomed Anal Año: 2017 Tipo del documento: Article Pais de publicación: Reino Unido