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.
Highlights
The heterocycles and their derivatives constitute a class of cyclic compounds in which one or more carbon atoms of a reference carbocycle are replaced by a heteroatom
quantitative structure-activity relationship (QSAR) study was carried out for a series of 32 substitutions of anthrax[1,9-cd]pyrazol-6(2H)one, in order to determine a quantitative relationship between the structure and the antiviral activities
The results obtained for 3D-QSAR using ACP, multiple linear regression (MLR), multiple nonlinear regression (MNLR), ANN, CV, and Yrandomization are represented in Tables 3 and 4
Summary
The heterocycles and their derivatives constitute a class of cyclic compounds in which one or more carbon atoms of a reference carbocycle (e.g., cyclohexane, benzene, cyclopentane, and cyclopentadiene) are replaced by a heteroatom. Heterocyclic compounds find wide practical application in animal and human medicine (various drugs), in improving crops in agriculture (herbicides, fungicides, and insecticides), or are used as detergents, dyes, and explosives. They are present in polymers, semiconductors, and photovoltaic cells [1,2,3,4]. Among the different classes of heterocyclic compounds, mainly nitrogenous structures are present in many natural compounds of plant, animal, or synthetic origin. These structures are sometimes associated with each other, but in most cases they are linked to very diverse structural patterns. A number of hybrid compounds comprising mainly heterocycles containing nitrogen, sulfur, and/ or oxygen atoms have shown remarkable pharmacological activity [5,6,7,8]
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