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

Author:

Hadaji El Ghalia1,Ouammou Abdelkarim1,Bouachrine Mohammed2ORCID

Affiliation:

1. Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco

2. Equipe Matériaux, Environnement & Modélisation, ESTM, University Moulay Ismail, Meknes, Morocco

Abstract

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.

Publisher

Hindawi Limited

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