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Correlation between structure, retention and activity of cholic acid derived cis-trans isomeric bis-steroidal tetraoxanes

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  • معلومة اضافية
    • Publisher Information:
      Wiley-V C H Verlag Gmbh, Weinheim 2011
    • نبذة مختصرة :
      Both quantitative structure-retention (QSRR) and quantitative structure-activity relationship (QSAR) studies have been performed to correlate the molecular characteristics of seven pairs of cis-trans isomeric bis-steroidal tetraoxanes with their reversed-phase thin-layer chromatography (RPTLC) retention as well as with their antiproliferative activity. 2D and 3D molecular descriptors as whole molecule representations together with retention parameters as well as with biological activity data were subjected to the multivariate statistical analysis (principal component analysis - PCA and hierarchical cluster analysis - HCA) in order to determine the most influential factors governing the retention and activity against human cervix carcinoma (HeLa) and human malignant melanoma (Fem-X) cell lines. Both QSRR and QSAR models were built by means of the partial least-squares (PLS) statistical method. It was found that hydrogen bond donating (HBD), hydrogen bond accepting (HBAcc), hydrophilic surface percentage (%HS) and hydrophilic-lipophilic balance (HLB) exhibit the strongest influence on retention. The most prominent factors affecting antiproliferative activity of the investigated substances are those relating to the size and shape of a molecule such as: connectivity indices, refractivity (Ref), surface area (SA), molecular volume and weight, polarizability (Pol) and those regarding the ability of hydrogen bonding (HB).
    • الموضوع:
      Bis-steroidal tetraoxanes; Cholic acid derivatives; Quantitative structure-activity relationship (QSAR); Quantitative structure-retention relationship (QSRR); Reversed-phase thin-layer chromatography; article
    • Note:
      Journal of Separation Science
    • Other Numbers:
      RSPST oai:cer.ihtm.bg.ac.rs:123456789/798
      1615-9306
      https://cer.ihtm.bg.ac.rs/handle/123456789/798
      21805630
      10.1002/jssc.201100185
      Conv_2677
      2-s2.0-80053203988
      000296141200014
      1277282904
    • Contributing Source:
      UIVERSITY OF BELGRADE
      From OAIster®, provided by the OCLC Cooperative.
    • الرقم المعرف:
      edsoai.on1277282904
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