国家标准物质网-成都乐美天医药科技有限公司

当前位置: 首页 > 关于乐美天 > 论文展示

Molecules-20 January 2020

Study on Structure Activity Relationship of Natural Flavonoids against Thrombin by Molecular Docking Virtual Screening Combined with Activity Evaluation In Vitro

期刊名:Molecules
文献编号:DOI 10.3390/molecules25020422
文献地址:https://www.mdpi.com/1420-3049/25/2/422
发表日期:20 January 2020

Abstract

Thrombin, a key enzyme of the serine protease superfamily, plays an integral role in the blood coagulation cascade and thrombotic diseases. In view of this, it is worthwhile to establish a method to screen thrombin inhibitors (such as natural flavonoid-type inhibitors) as well as investigate their structure activity relationships. Virtual screening using molecular docking technique was used to screen 103 flavonoids. Out of this number, 42 target compounds were selected, and their inhibitory effects on thrombin assayed by chromogenic substrate method. The results indicated that the carbon-carbon double bond group at the C2, C3 sites and the carbonyl group at the C4 sites of flavones were essential for thrombin inhibition, whereas the methoxy and O-glycosyl groups reduced thrombin inhibition. Noteworthy, introduction of OH groups at different positions on flavonoids either decreased or increased anti-thrombin potential. Myricetin exhibited the highest inhibitory potential against thrombin with an IC50 value of 56 μM. Purposively, the established molecular docking virtual screening method is not limited to exploring flavonoid structure activity relationships to anti-thrombin activity but also usefully discovering other natural active constituents.

chrysin, apigenin, diosmetin and kaempferol-7-O-β-D-glucopyranoside were purchased from Chengdu Desite Biological Technology Co. Ltd. (Sichuan, China)

 

  •    刘科
  •    张欢
  •    龚薪羽
  •    杨广兰