摘要
目的:计算机辅助药物虚拟筛选和药物作用机制的研究将成为中药研究发展的一种新趋势,本文利用分子对接技术对丹参抗血栓的活性成分进行虚拟筛选。方法:选取149个丹参化学成分作为配体,选取与血栓密切相关的4种蛋白:抗凝血酶III、凝血酶、血栓调节蛋白、凝固因子Xa作为受体,运用PyRx 0.8软件autodock vina模块进行对接。结果:在149个丹参化学成分中,3-(3,4-dihydroxyphenyl)lactamide,protocatechuic acid,oleoyl neocryptotanshinone,tanshilactone分别与抗凝血酶III、凝血酶、血栓调节蛋白EGF(4-5)、凝固因子Xa结合的活性较高。结论:虚拟筛选结果可以为丹参抗血栓的分子机制研究提供参考。
Objective： To investigate anti-thrombosis components from danshen by virtual screening approach. Method： 149 chemical components of danshen were selected as ligands. Four proteins, antithrombin-III, thromhin, thrombomodulin, coagulation factor Xa, were used as the re- ceptor for calculation. Molecular docking program Auto Dock Vina in PyRx 0.8 was the tool used in the study. Result： The binding activity of 3-（3,4-dihydroxypbenyl） lactamide to Antithrombin-III, of Protocatechuic acid to thrombin, of oleoyl neocryptotanshinone to thrombomod- ulin EGF（4-5）, of Tanshilactone to coagulation factor Xa was high in 149 components. Conclusion： The results will be helpful for understanding the anti-thrombosis molecular mechanism of danshen. The computer aided virtual screening and target research wiU be a new tech- nology to traditional Chinese drug research.
出处
《中药药理与临床》
CAS
CSCD
北大核心
2013年第6期103-106,共4页
Pharmacology and Clinics of Chinese Materia Medica
基金
浙江省教育厅高校科研计划项目(Y201330180)
关键词
丹参
血栓
虚拟筛选
分子对接
danshen（丹参）
thrombosis
virtual screening
molecular docking
