title: Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors.
abstract: Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR) models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A) and electronegativity (χ) of flavylium cation, and ionization potential (I) of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively.
authors.affiliation: Department of Food and Nutrition, Research Institute of Human Ecology, Seoul National University, Seoul 151-742, Korea. changho@jhin.kr.
authors.forename: Changho
authors.initials: C
authors.lastname: Jhin
authors.affiliation: Department of Food and Nutrition, Research Institute of Human Ecology, Seoul National University, Seoul 151-742, Korea. keum@snu.ac.kr.
authors.forename: Keum Taek
authors.initials: KT
authors.lastname: Hwang
mesh_terms: D000465:Algorithms; D000872:Anthocyanins / Q000737:chemistry*; D016166:Free Radical Scavengers / Q000737:chemistry*; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000872:Anthocyanins; D016166:Free Radical Scavengers