Comparative QSAR Analysis of 3, 5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models

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EDRAKI NAJMEH; Das Umashankar; Hemateenejad Bahram; Dimmock Jonathan R.; MIRI RAMIN

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Journal Paper

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Journal: Iranian Journal of Pharmaceutical Research Year:2016 | Volume:15 | Issue:2 Page(s): 425-437

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Title

Comparative QSAR Analysis of 3, 5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models

Author(s)

Keywords

Cytotoxicity;3

bis(arylidene)

piperidones;QSAR;multilinear regression

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.

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APA: Copy

EDRAKI, NAJMEH, Das, Umashankar, Hemateenejad, Bahram, & Dimmock, Jonathan R.. (2016). Comparative QSAR Analysis of 3, 5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 15(2), 425-437. SID. https://sid.ir/paper/288641/en

Vancouver: Copy

EDRAKI NAJMEH, Das Umashankar, Hemateenejad Bahram, Dimmock Jonathan R.. Comparative QSAR Analysis of 3, 5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2016;15(2):425-437. Available from: https://sid.ir/paper/288641/en

IEEE: Copy

NAJMEH EDRAKI, Umashankar Das, Bahram Hemateenejad, and Jonathan R. Dimmock, “Comparative QSAR Analysis of 3, 5-bis (Arylidene)-4-Piperidone Derivatives: the Development of Predictive Cytotoxicity Models,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 15, no. 2, pp. 425–437, 2016, [Online]. Available: https://sid.ir/paper/288641/en

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