title: Photophysical and photosensitizing characters of 2-phenylbenzimidazole-5-sulfonic acid. A theoretical study.
abstract: The sunscreen agent 2-phenylbenzimidazole-5-sulfonic acid (PBSA) has been reported to exhibit photosensitizing activity. In the present study, the photophysical and photosensitizing properties of PBSA were investigated by means of quantum chemical calculations with the aim to gain deeper insights into the underlying photosensitizing mechanisms. The results indicate that singlet oxygen may be generated spontaneously through direct energy transfer from triplet excited state PBSA to (3)O2, and superoxide anion radical is formed through electron transfer between the anion of PBSA and (3)O2. This offers some deeper insights into the photosensitizing mechanisms of PBSA.
authors.affiliation: Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Shandong University of Technology, Zibo 255049, PR China. Electronic address: shen@sdut.edu.cn.
authors.forename: Liang
authors.initials: L
authors.lastname: Shen
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry* / Q000494:pharmacology*; D004579:Electron Transport; D008962:Models, Theoretical; D010777:Photochemistry; D017319:Photosensitizing Agents / Q000737:chemistry* / Q000494:pharmacology*; D026082:Singlet Oxygen / Q000737:chemistry; D013451:Sulfonic Acids / Q000737:chemistry* / Q000494:pharmacology*; D013473:Sunscreening Agents / Q000737:chemistry / Q000494:pharmacology; D013481:Superoxides / Q000737:chemistry
chemical_list: D001562:Benzimidazoles; D017319:Photosensitizing Agents; D013451:Sulfonic Acids; D013473:Sunscreening Agents; D013481:Superoxides; D026082:Singlet Oxygen; C499767:ensulizole
keywords: 2-Phenylbenzimidazole-5-sulfonic acid; Photosensitization mechanisms; Quantum chemical calculations; Reactive oxygen species