title: Establishment of a quantitative structure-activity relationship model for evaluating and predicting the protective potentials of phenolic antioxidants on lipid peroxidation.
abstract: Antioxidant activities of phenolic compounds have been extensively explored, but the determinant factors underlying their mechanisms of action remain to be elucidated. In the present work, a series of phenolic compounds (hydroxylated connamic, benzoic acid, and polyphenol) were studied for their protection against lipid peroxidation (LPO) in two model experiments, pre-emulsified linoleic acid system and phosphate buffered linolenic acid system. The mechanisms of action as well as activity determinants were investigated by computational chemistry and multiple-linear regression analysis. Upon elucidating the LPO inhibition properties and the relationship between their structural natures and antioxidant activities (SAR), a fairly satisfactory multidescriptor quantitative SAR model was derived, which extended our understanding of LPO inhibition mechanisms and should be valuable in assessing or predicting the anti-LPO activity of phenolic antioxidants.
authors.affiliation: The Key Laboratory of Bioorganic & Molecular Engineering and Department of Chemical Biology, College of Chemistry and Molecular Engineering, Peking University, Beijing, China 100871.
authors.forename: Zhiyong
authors.initials: Z
authors.lastname: Cheng
authors.forename: Jie
authors.initials: J
authors.lastname: Ren
authors.forename: Yuanzong
authors.initials: Y
authors.lastname: Li
authors.forename: Wenbao
authors.initials: W
authors.lastname: Chang
authors.forename: Zhida
authors.initials: Z
authors.lastname: Chen
mesh_terms: D000975:Antioxidants / Q000737:chemistry* / Q000494:pharmacology; D004353:Drug Evaluation, Preclinical / Q000379:methods; D015227:Lipid Peroxidation / Q000187:drug effects* / Q000502:physiology; D010636:Phenols / Q000737:chemistry* / Q000494:pharmacology; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000975:Antioxidants; D010636:Phenols