中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 上海药物研究所
  3. 中国科学院上海药物研究所
  4. 新药研究国家重点实验室
Discovery of New alpha-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation

文献类型：期刊论文

作者Liu, Shan-Kui1; Hao, Haifang1; Bian, Yuan1; Ge, Yong-Xi1; Lu, Shengyuan1; Xie, Hong-Xu1; Wang, Kai-Ming1; Tao, Hongrui2; Yuan, Chao3; Zhang, Juan1
刊名FRONTIERS IN CHEMISTRY
出版日期2021-03-08
卷号9页码:9
关键词α -glycosidase virtual screening cytotoxicity type 2 diabetes molecular docking
ISSN号2296-2646
DOI10.3389/fchem.2021.639279
通讯作者Zhang, Juan(bio_zhangj@ujn.edu.cn) ; Jiang, Cheng-Shi(bio_jiangcs@ujn.edu.cn) ; Zhu, Kongkai(bio_zhukk@ujn.edu.cn)
英文摘要alpha-Glycosidase inhibitors could inhibit the digestion of carbohydrates into glucose and promote glucose conversion, which have been used for the treatment of type 2 diabetes. In the present study, 52 candidates of alpha-glycosidase inhibitors were selected from commercial Specs compound library based on molecular docking-based virtual screening. Four different scaffold compounds (7, 22, 37, and 44) were identified as alpha-glycosidase inhibitors with IC50 values ranging from 9.99 to 35.19 mu M. All these four compounds exerted better inhibitory activities than the positive control (1-deoxynojirimycin, IC50 = 52.02 mu M). The fluorescence quenching study and kinetic analysis revealed that all these compounds directly bind to alpha-glycosidase and belonged to the noncompetitive alpha-glycosidase inhibitors. Then, the binding modes of these four compounds were carefully investigated. Significantly, these four compounds showed nontoxicity (IC50 > 100 mu M) toward the human normal hepatocyte cell line (LO2), which indicated the potential of developing into novel candidates for type 2 diabetes treatment.
资助项目Major Science and Technology Innovation Project of Shandong Province[2019JZZY011116] ; National Natural Science Foundation of China[21672082] ; National Natural Science Foundation of China[81803438] ; Natural Science Foundation of Shandong Province[ZR2019YQ31] ; Natural Science Foundation of Shandong Province[ZR201910300056] ; Key Technology Research andDevelopment Programof Shandong[2019GSF108043] ; Science and Technology Project of University of Jinan[XKY2004]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000631068900001
出版者FRONTIERS MEDIA SA
源URL[http://119.78.100.183/handle/2S10ELR8/295543]  
专题新药研究国家重点实验室
通讯作者Zhang, Juan; Jiang, Cheng-Shi; Zhu, Kongkai
作者单位1.Univ Jinan, Sch Biol Sci & Technol, Jinan, Peoples R China
2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai, Peoples R China
3.Zoucheng Adm Market Regulat, Zoucheng, Peoples R China
4.Lunan Pharmaceut Grp Corp, Linyi, Shandong, Peoples R China
5.Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Shandong Key Lab Biochem Anal, Qingdao, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Shan-Kui,Hao, Haifang,Bian, Yuan,et al. Discovery of New alpha-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation[J]. FRONTIERS IN CHEMISTRY,2021,9:9.
APA Liu, Shan-Kui.,Hao, Haifang.,Bian, Yuan.,Ge, Yong-Xi.,Lu, Shengyuan.,...&Zhu, Kongkai.(2021).Discovery of New alpha-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation.FRONTIERS IN CHEMISTRY,9,9.
MLA Liu, Shan-Kui,et al."Discovery of New alpha-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation".FRONTIERS IN CHEMISTRY 9(2021):9.

入库方式： OAI收割

来源：上海药物研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。