Virtual Screening ofα-glycosidase Inhibitors in Cortex mori and Folium mori
10.6039/j.issn.1001-0408.2017.04.21
- VernacularTitle:桑白皮和桑叶中α-葡萄糖苷酶抑制剂的虚拟筛选
- Author:
Xiaodi SONG
;
Xifeng ZHAI
;
Jiaxing FENG
;
Huiting JIANG
;
Peijie MA
- Keywords:
Cortex mori;
Folium mori;
α-glycosidase inhibitor;
Virtual screening;
Molecular docking;
Binding activity
- From:
China Pharmacy
2017;28(4):508-511
- CountryChina
- Language:Chinese
-
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.
