title: Structure-activity relationships of tanshinones in activating Nrf2. A DFT study and implications for multifunctional antioxidant discovery.
abstract: A series of recent studies reveal that tanshinones, derived from the traditional Chinese herbal medicine Salvia miltiorrhiza Bunge, are promising multifunctional antioxidants by activating nuclear factor (erythroid-derived 2) - like 2 (Nrf2). It is thus of great interest to elucidate their structure-activity relationships (SAR) for Nrf2 activation. In this study, two theoretical parameters characterizing the electron-abstracting potential, namely, electron affinity (EA) and energy level of the lowest unoccupied molecular orbital (ELUMO), are calculated by a density functional theory (DFT) method. By these parameters, we provide a satisfactory explanation to the SAR oftanshinones for activating Nrf2, which is helpful to find new multifunctional antioxidants.
authors.forename: You-Min
authors.initials: YM
authors.lastname: Sun
authors.forename: Zheng-Tao
authors.initials: ZT
authors.lastname: Xiao
authors.forename: Hong-Yu
authors.initials: HY
authors.lastname: Zhang
mesh_terms: D008954:Models, Biological; D008956:Models, Chemical; D015394:Molecular Structure; D011809:Quinones / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D011809:Quinones