Rational Design of a Low-Data Regime of Pyrrole Antioxidants for Radical Scavenging Activities Using Quantum Chemical Descriptors and QSAR with the GA-MLR and ANN Concepts.

ABSTRACT: A series of pyrrole derivatives and their antioxidant scavenging activities toward the superoxide anion (O₂^•-), hydroxyl radical (^•OH), and 1,1-diphenyl-2-picryl-hydrazyl (DPPH^•) served as the training data sets of a quantitative structure-activity relationship (QSAR) study. The steric and electronic descriptors obtained from quantum chemical calculations were related to the three O₂^•-, ^•OH, and DPPH^• scavenging activities using the genetic algorithm combined with multiple linear regression (GA-MLR) and artificial neural networks (ANNs). The GA-MLR models resulted in good statistical values; the coefficient of determination (R²) of the training set was greater than 0.8, and the root me

SUBMITTER: Xie W 

PROVIDER: S-EPMC9959680 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature