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Advances in Chemistry
Volume 2018 (2018), Article ID 3121802, 16 pages
Research Article

QSAR Study of Anthra[1,9-cd]pyrazol-6(2H)-one Derivatives as Potential Anticancer Agents Using Statistical Methods

1Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco
2Equipe Matériaux, Environnement & Modélisation, ESTM, University Moulay Ismail, Meknes, Morocco

Correspondence should be addressed to Mohammed Bouachrine

Received 1 August 2017; Accepted 20 December 2017; Published 1 February 2018

Academic Editor: Viktor O. Iaroshenko

Copyright © 2018 El Ghalia Hadaji et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


In this study, the anticancer activity of a series of 32 molecules based on anthra[1,9-cd]pyrazol-6(2H)-one was studied by three-dimensional quantitative structure-activity relationship (QSAR) analyses: multiple linear regression (MLR), partial least squares (PLS), multiple nonlinear regression (MNLR), cross-validation analyses, and Y-randomization. A theoretical study of series was firstly studied using density functional theory (DFT) calculations at B3LYP/6-31 level of theory for employing to determine the structural parameters and electronic properties. Then the topological descriptors were computed using ACD/ChemSketch and ChemDraw 8.0 programs. The RNLM, given the descriptors obtained from the MLR and PLS, exhibited a correlation coefficient close to 0.91. The prediction models collected were confirmed by two methods of cross-validation and scrambling (or Y-randomization). The strong correlation between experimental and predicted activity values was observed, indicating the validation and good quality of the derived QSAR model.