桑白皮和桑叶中α-葡萄糖苷酶抑制剂的虚拟筛选  

Virtual Screening of α-glycosidase Inhibitors in Cortex mori and Folium mori

作　　者：宋小地[1] 翟西峰 冯家星 蒋慧婷[2] 马佩杰[3] SONG Xiaodi ZHAI Xifeng FENG Jiaxing JIANG Huiting MA Peijie(Dept. of Pharmacy, Xi＇ an Central Hospital, Xi＇ an 710003, China School of Pharmaceutical Science, Xi＇ an Medical University, Xi＇ an 710021, China Dept. of Pharmacy, Baoji Center Hospital, Shaanxi Baoji 721008, China)

机构地区：[1]西安市中心医院药剂科,西安710003 [2]西安医学院药学院,西安710021 [3]宝鸡市中心医院药剂科,陕西宝鸡72100

出　　处：《中国药房》2017年第4期508-511,共4页China Pharmacy

摘　　要：目的:虚拟筛选中药桑白皮和桑叶中潜在的α-葡萄糖苷酶抑制活性成分,为发现新型α-葡萄糖苷酶抑制剂提供参考。方法:应用分子模拟软件Sybyl-x 2.0中的Surflex-Dock模块,将文献已报道过的桑白皮和桑叶活性成分中的小分子化合物作为配体与α-葡萄糖苷酶进行对接,以结合力评分Total score值为7作为阈值,判断桑白皮和桑叶中潜在的抑制α-葡萄糖苷酶的活性成分。结果:70个小分子化合物与α-葡萄糖苷酶进行对接后,其中10个成分显示出具有结合活性(Total score值≥7.00),其中桑辛素M-3′-O-β-D-吡喃葡萄糖苷、5,7,2′-三羟基二氢黄酮-4′-O-β-D-吡喃葡萄糖苷、桑皮苷A、白藜芦醇-4,3′-二-O-β-D-吡喃葡萄糖苷以及1,4-二脱氧-1,4-亚氨基-(2-O-β-D-吡喃葡萄基)-D-阿拉伯糖醇与α-葡萄糖苷酶的结合活性较高(Total score值>8.00)。结论:桑白皮和桑叶中多种成分均具有潜在α-葡萄糖苷酶抑制活性。本研究方法可从中药中发现α-葡萄糖苷酶抑制剂,且具有针对性强、快速、高效的特点。OBJECTIVE： To virtually screen potential α-glycosidase inhibitor ingredients from C. mori and F. mori, and to pro- vide reference for finding out new type α-glycosidase inhibitor ingredient. METHODS ： Surflex-Dock module of Sybyl-x 2.0 molecu- lar simulation software was used to perform the docking of small molecule compound, which was from the ingredients of C. mori and F. mori as ligand stated in literatures, with a-glycosidase. Total score of affinity scoring fimction was equal to 7 as the thresh- old value, to judge potential a-glycosidase inhibitor ingredient in C. mori and F. mori. RESULTS： After 70 small molecule com- pounds docked with a-glycosidase, 10 compounds showed binding activity （Total score〉~7.00）. Among them, moracin M-3＇ -O-β-D-glucopyranoside, 5, 7,2＇ -trihydroxyflavanone-4＇ -O-β-D-glucoside, mulberroside A, resveratrol-4, 3＇ -di-O-β-D-gluco- pyranoside and 1,4-dideoxy-1,4-imino-（2-O-β-D-glucopyranosyl）-D-arabinitol had higher binding activity with ct-glycosidase （Total score〉8.00）. CONCLUSIONS： Multi-constituents of C. mori and F. Mori show potential a-glycosidase inhibitory activity. The method is a kind of highly targeted, rapid and efficient approach to discover a-glycosidase inhibitor from traditional Chinese medi- cine.

关 键 词：桑白皮 桑叶 Α-葡萄糖苷酶抑制剂 虚拟筛选 分子对接 结合活性 

分 类 号：R965.1[医药卫生—药理学]