摘要
目的预测甘草皂苷系列化合物对神经氨酸酶(NA)、磷脂酶A2(PLA2)的体外抑制活性。方法通过甘草皂苷体外酶活性实验,得出各化合物的IC50值;基于化合物的靶蛋白活性评价信息,建立计算机模拟成分结构与靶点的关系模型,测试甘草三萜皂苷单体对神经氨酸酶(NA)、磷脂酶A2(PLA2)的体外抑制活性。结果化合物ST-14(glycyrrhetic acid monoglucuronide)和ST-19(licorice-saponin H2)表现出较好的神经氨酸酶结合能;化合物ST-14(glycyrrhetic acid Monoglucuronide)与化合物ST-22(uralsaponin B)也表现出较好的磷脂酶A2结合能,能量值高于进行活性评价实验的甘草皂苷。结论通过计算机模拟成分结构与靶点的关系模型,甘草中的三萜皂苷类成分可以对神经氨酸酶及磷脂酶A2的蛋白活性点进行结合,具有潜在抑制活性。
Objective To study the potential inhibitory activity of glycyrrhizin series compounds on neuraminidase（NA） and phospholipase A2（PLA2）. Methods The IC_（50） values of the compounds are determined by the in vitro enzymatic activity of glycyrrhizin saponins. Based on the information of the target protein activity of the compounds, the model of the relationship between the structure and the target is established and the effects of the glycyrrhizin saponins monosodium trioxide on the neuraminidase（NA）, phospholipase A2（PLA2） in vitro inhibitory activity. Results The compound ST-14（glycyrrhetic acid monoglucuronide） and the compound ST-19（licorice-saponin H2） express good neuraminidase binding energy; the compound ST-14（glycyrrhetic acid monoglucuronide） and the compound ST-22（uralsaponin B） also express good phospholipase A2 binding energy, energy value is higher than glycyrrhizin, which is doing activity evaluation experiment. Conclusion The triterpenoid saponins in licorice can combine the protein activity sites of neuraminidase and phospholipase A2, and have potential inhibitory activity by computer simulation of the relationship between component structure and target.
出处
《现代中药研究与实践》
CAS
2018年第1期17-22,共6页
Research and Practice on Chinese Medicines
基金
国家自然科学基金青年科学基金项目(81603310)
关键词
甘草皂苷
神经氨酸酶
磷脂酶A2
分子对接
Glycyrrhizin
neuraminidase（NA）
phospholipase A2（PLA2）
molecular docking
