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- Title
Comparative QSAR Analysis of 3,5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models.
- Authors
Edraki, Najmeh; Das, Umashankar; Hemateenejad, Bahram; Dimmock, Jonathan R.; Miri, Ramin
- Abstract
1-[4-(2-Alkylaminoethoxy) phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis (arylidene)-4-piperidones using different chemometric tools to develop the best predictive models for further development of analogs with improved cytotoxicity. All the QSAR models were validated by internal validation tests. The QSAR models obtained by GAPLS method were considered the best as compared to MLR method. The best QSAR model obtained by GA-PLS analysis on L1210, CEM and Molt4/C8 demonstrated good predictively with R² pred values ranging from 0.94-0.80. Molecular density, topological (X2A) and geometrical indices of the molecules were found to be the most important factors for determining cytotoxic properties.
- Subjects
PIPERIDONES; HEMATOLOGIC malignancies; BLOOD diseases; CYTOLOGY; HETEROCYCLIC compounds
- Publication
Iranian Journal of Pharmaceutical Research, 2016, Vol 15, Issue 2, p425
- ISSN
1735-0328
- Publication type
Article