中国药房2017，Vol.28Issue(4)：508-511,4.DOI:10.6039/j.issn.1001-0408.2017.04.21
桑白皮和桑叶中α-葡萄糖苷酶抑制剂的虚拟筛选
Virtual Screening ofα-glycosidase Inhibitors in Cortex mori and Folium mori
宋小地 1翟西峰 2冯家星 2蒋慧婷 2马佩杰3
作者信息
- 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 721008
- 折叠
摘要
Abstract
OBJECTIVE:To virtually screen potential α-glycosidase inhibitor ingredients from C. mori and F. mori,and to pro-vide reference for finding out new typeα-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 α-glycosidase. Total score of affinity scoring function was equal to 7 as the thresh-old value,to judge potential α-glycosidase inhibitor ingredient in C. mori and F. mori. RESULTS:After 70 small molecule com-pounds docked with α-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 α-glycosidase(Total score>8.00). CONCLUSIONS:Multi-constituents of C. mori and F. Mori show potential α-glycosidase inhibitory activity. The method is a kind of highly targeted,rapid and efficient approach to discover α-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Key words
Cortex mori/Folium mori/α-glycosidase inhibitor/Virtual screening/Molecular docking/Binding activity分类
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宋小地,翟西峰,冯家星,蒋慧婷,马佩杰..桑白皮和桑叶中α-葡萄糖苷酶抑制剂的虚拟筛选[J].中国药房,2017,28(4):508-511,4.
