Radical Scavenging Activity of Puerarin: A Theoretical Study

Antioxidants - Tập 8 Số 12 - Trang 590
Huakang Zhou1, Xiangzhou Li1, Yaxuan Shang1, Kai Chen2,3
1School of Materials Science and Engineering, Central South University of Forestry and Technology, Changsha 410004, China
2College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
3State Key Laboratory of Chemical Oncogenomics, Peking University Shenzhen Graduate School, Shenzhen 518055, China

Tóm tắt

Puerarin is a C-glycoside of daidzein, one of the major bioactive ingredients isolated from the root of Pueraria lobata, which has a wide spectrum of pharmacological effects. Although puerarin is well-known for its effective antioxidant activity, there is seldom a systematic theoretical study on its radical scavenging activity. Herein, the free radical scavenging ability of puerarin was investigated systematically by density functional theory (DFT) calculations. The reaction activity was compared with daidzein as well. Three reaction pathways: hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET) were discussed and compared by thermodynamic parameters such as bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE). The reaction kinetics of puerarin with special radicals •OH and •OOH were also studied. The results obtained may be of great significance for better understanding the relationship between the antioxidant properties and structural design of puerarin, as well as other antioxidants.

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Antioxidants

Tập 8 Số 12

590

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