Related Experiment Videos
Why B-ring is the active center for genistein to scavenge peroxyl radical: a DFT study
Hong-Yu Zhang1, Lan-Fen Wang, You-Min Sun
1Laboratory for Computational Biology, Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Shandong University of Technology, Zibo 255049, PR China. zhanghy@sdut.edu.cn
Bioorganic & Medicinal Chemistry Letters
|March 6, 2003
Abstract:
The structure-activity relationship for genistein to scavenge peroxyl radical was clarified by density functional theory (DFT) calculations using the B3LYP/6-31G(d,p) method. It was revealed that the conjugation of an electron-withdrawing 1,4-pyrone group with A-ring of genistein was not beneficial to enhance the radical-scavenging activities. Thus, hydroxyl in B-ring became the active center of genistein to scavenge peroxyl radical.