Molecules-20 January 2020 白杨素芹菜素香叶木素山奈酚-7-O-葡萄

郑重说明:

您值得信赖的中药成分及标准合作伙伴满足您研发和工业化需求

产品关键词：香草酸-4-β-D-葡萄糖苷 6-甲氧基山奈酚茯苓新酸B 去甲异波尔定

guanyuwomen关于德思特

联系方式

服务热线：

028-8500-3950

公司传真：	028-85589956
公司邮箱：	sales@tcmlmt.com
公司网址：	www.028desite.com
公司地址：	四川省成都市温江区海科路西段128号5栋

发表文献展示

当前位置:首页关于德思特 > 发表文献展示 >

时间：2020-09-03 浏览次数：分享到：

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)

上一篇：Molecules-13 December 2019 黄连碱表小檗碱

下一篇：Phytomedicine-14 May 2020 香蒲新苷 α-亚麻酸紫云英苷柚皮素