Jhin, Changho Nho, Chu Won Hwang, Keum Taek 2024-01-20T00:31:33Z 2024-01-20T00:31:33Z 2021-09-05 2017-10 0253-6269 https://pubs.kist.re.kr/handle/201004/122220 The aim of this study was to develop quantitative structure-activity relationship (QSAR) models for predicting antioxidant activities of phenolic compounds. The bond dissociation energy of O-H bond (BDE) was calculated by semi-empirical quantum chemical methods. As a new parameter for QSAR models, sum of reciprocals of BDE of enol and phenol groups (X (BDE) ) was calculated. Significant correlations were observed between X (BDE) and antioxidant activities, and X (BDE) was introduced as a parameter for developing QSAR models. Linear regression-applied QSAR models and adaptive neuro-fuzzy inference system (ANFIS)-applied QSAR models were developed. QSAR models by both of linear regression and ANFIS achieved high prediction accuracies. Among the developed models, ANFIS-applied models achieved better prediction accuracies than linear regression-applied models. From these results, the proposed parameter of X (BDE) was confirmed as an appropriate variable for predicting and analysing antioxidant activities of phenolic compounds. Also, the ANFIS could be applied on QSAR models to improve prediction accuracy. English PHARMACEUTICAL SOC KOREA SEMIEMPIRICAL METHODS THEORETICAL ELUCIDATION NDDO APPROXIMATIONS ENTHALPIES DPPH DFT OPTIMIZATION PARAMETERS MECHANISM CAPACITY Adaptive neuro-fuzzy inference system-applied QSAR with bond dissociation energy for antioxidant activities of phenolic compounds Article 10.1007/s12272-017-0944-8 1 ARCHIVES OF PHARMACAL RESEARCH, v.40, no.10, pp.1146 - 1155 ARCHIVES OF PHARMACAL RESEARCH 40 10 1146 1155 scie scopus kci ART002274729 000413299400004 2-s2.0-85027306200 Chemistry, Medicinal Pharmacology & Pharmacy Pharmacology & Pharmacy Article SEMIEMPIRICAL METHODS THEORETICAL ELUCIDATION NDDO APPROXIMATIONS ENTHALPIES DPPH DFT OPTIMIZATION PARAMETERS MECHANISM CAPACITY Chinese medicinal plants QSAR Phenolic compounds Antioxidants