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

Abstract

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, planned to be tested toward human tumour cell lines.

Keywords

• glutarimides
• antiproliferative agents
• alignment-independent 3D QSAR
• GRIND descriptors