title: Theoretical elucidation on structure-antioxidant activity relationships for indolinonic hydroxylamines.
abstract: Indolinonic hydroxylamines (IH), representing a new type of antioxidants, are comparative to alpha-tocopherol to protect lipids from oxidation. To elucidate the structure-activity relationship for IH, B3LYP/6-31G(d, p) method was employed to calculate the O-H bond dissociation enthalpy (BDE), a theoretical parameter to characterize the free radical scavenging activity. By constructing several model molecules, it was revealed that hydroxylamine was the key structural factor for this type of antioxidants, and substituents had little effect on the O-H BDE. If the =NR of IH was substituted by =O, its activity got lower.
authors.affiliation: Laboratory for Computational Biology, Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Shandong University of Technology, Zibo 255091, PR China. zhang630@mail.zbu.net.cn
authors.forename: Hong-Yu
authors.initials: HY
authors.lastname: Zhang
authors.forename: Lan-Fen
authors.initials: LF
authors.lastname: Wang
mesh_terms: D000975:Antioxidants / Q000737:chemistry* / Q000494:pharmacology*; D016166:Free Radical Scavengers / Q000737:chemistry / Q000494:pharmacology; D006898:Hydroxylamines / Q000737:chemistry* / Q000494:pharmacology*; D007211:Indoles / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D000975:Antioxidants; D016166:Free Radical Scavengers; D006898:Hydroxylamines; D007211:Indoles; C057812:indoline