Molecular Docking, Kinetics Study, and Structure鈥揂ctivity Relationship Analysis of Quercetin and Its Analogous as Helicobacter pylori Urease Inhibitors
详细信息 查看全文
- 作者：Zhu-Ping Xiao ; Xu-Dong Wang ; Zhi-Yun Peng ; Shen Huang ; Pan Yang ; Qing-Shan Li ; Li-Hu Zhou ; Xiao-Jun Hu ; Li-Jun Wu ; Yin Zhou ; Hai-Liang Zhu
- 刊名：Journal of Agricultural and Food Chemistry
- 出版年：2012
- 出版时间：October 24, 2012
- 年：2012
- 卷：60
- 期：42
- 页码：10572-10577
- 全文大小：314K
- 年卷期：v.60,no.42(October 24, 2012)
- ISSN：1520-5118
文摘
It was disclosed in our group for the first time that the flavonoids in Lonicera japonica Thunb. are related to its therapy for gastric ulcer. Based on this finding, 20 flavonoids were selected for Helicobacter pylori urease inhibitory activity evaluation, and quercetin showed excellent potency with IC50 of 11.2 卤 0.9 渭M. Structure鈥揳ctivity relationship analysis revealed that removal of the 5-, 3-, or 3鈥?OH in quercetin led to a sharp decrease in activity. Thus, 3- and 5-OH as well as 3鈥?4鈥?dihydroxyl groups are believed to be the key structural characteristics for active compounds, which was supported by the molecular docking study. Meanwhile, the results obtained from molecular docking and enzymatic kinetics research strongly suggested that quercetin is a noncompetitive urease inhibitor, indicating that quercetin may be able to tolerate extensive structural modification irrespective of the shape of the active site cavity and could be used as a lead candidate for the development of novel urease inhibitors.