Antiproliferative activity of NCI-DTP glutarimide derivatives. An alignment independent 3D QSAR study

Alignment-free, three dimensional structure-activity relationships (3D QSAR) of the antiproliferative potency of twenty-two glutarimide-containing compounds, taken from National Cancer Institute Developmental therapeutics Program database, toward eight representative human tumour cell lines are repo...

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Bibliographic Details
Published inJournal of the Serbian Chemical Society Vol. 75; no. 9; pp. 1167 - 1179
Main Authors Popovic-Djordjevic, Jelena, Dosen-Micovic, Ljiljana, Juranic, Ivan, Drakulic, Branko
Format Journal Article
LanguageEnglish
Published Serbian Chemical Society 01.01.2010
Subjects
alignment-independent 3D QSAR
antiproliferative agents
glutarimides
GRIND descriptors
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Summary:Alignment-free, three dimensional structure-activity relationships (3D QSAR) of the antiproliferative potency of twenty-two glutarimide-containing compounds, taken from National Cancer Institute Developmental therapeutics Program database, toward eight representative human tumour cell lines are reported. The descriptors used in the QSAR study were derived from GRID molecular interaction fields. The obtained models readily detect structural motifs positively or negatively correlated with the potency of the studied compounds toward each cell line. In this way, the pharmacophoric pattern required for high potency of compounds is reported. This pattern can serve as guidance for the design and syntheses of novel congeners, planed to be tested toward human tumour cell lines.
ISSN:0352-5139
1820-7421
DOI:10.2298/JSC091202076P