QSAR Study of Anthra[1, 9-cd]pyrazol-6(2H)-one Derivatives as Potential Anticancer Agents Using Statistical Methods. (1st February 2018)

• Record Type: Journal Article
• Authors: Hadaji, El Ghalia; Ouammou, Abdelkarim; Bouachrine, Mohammed
• Other Names: Iaroshenko Viktor O. Academic Editor.
• Is Part Of: Advances in chemistry. Volume 2018(2018)
• Publication Date: 2018-02-01
• Subjects: Chemistry -- Periodicals; Chemistry; Periodicals; 540
• DOI: 10.1155/2018/3121802
• Languages: English
• ISSNs: 2356-6612

Abstract

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.