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 threedimensional\nquantitative structure-activity relationship (QSAR) analyses: multiple linear regression (MLR), partial least squares\n(PLS), multiple nonlinear regression (MNLR), cross-validation analyses, and Y-randomization. A theoretical study of series was\nfirstly studied using density functional theory (DFT) calculations at B3LYP/6-31 level of theory for employing to determine\nthe structural parameters and electronic properties. Then the topological descriptors were computed using ACD/ChemSketch\nand ChemDraw 8.0 programs. The RNLM, given the descriptors obtained from the MLR and PLS, exhibited a correlation\ncoefficient close to 0.91. The predictionmodels collected were confirmed by two methods of cross-validation and scrambling (or Yrandomization).\nThe strong correlation between experimental and predicted activity values was observed, indicating the validation\nand good quality of the derived QSAR model.
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