Photosensitization mechanisms of triplet excited state beta-lapachone. A density functional theory study.
Beta-Lapachone is a natural product with multiple pharmacological activities and mechanistic studies indicated that reactive oxygen species (ROS) generated by beta-lapachone play significant roles in its pharmacological actions. As photosensitization is an important ROS-generating pathway, in the present work, the photosensitization mechanisms of beta-lapachone are explored on the basis of density functional theory estimated triplet excited state characters. Starting from triplet excited state beta-lapachone, the possible generating pathways of 1O2 and O2*- are elucidated and the solvent effects on the photosensitizing reactions are also discussed.
Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Shandong University of Technology, Zibo 255049, P R China. shen@sdut.edu.cn
Liang
L
Shen
D008027:Light; D009285:Naphthoquinones / Q000737:chemistry / Q000528:radiation effects*; D017382:Reactive Oxygen Species / Q000737:chemistry
D009285:Naphthoquinones; D017382:Reactive Oxygen Species; C014638:beta-lapachone