DICP OpenIR
学科主题物理化学
In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors
Hao, Ming1; Zhang, Xiaole2; Ren, Hong3,4; Li, Yan1; Zhang, Shuwei1; Luo, Fang5; Ji, Mingjuan5; Li, Guohui4; Yang, Ling6; Li Y(李燕)
关键词3d-qsar Molecular Dynamics Fbpase Inhibitors Comfa Comsia
刊名INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
2011-11-01
ISSN待补充
DOI10.3390/ijms12118161
12期:11页:8161-8180
收录类别SCI
文章类型Article
部门归属11;18
项目归属1106;1806
产权排名4,3
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]PARTICLE MESH EWALD ; MOLECULAR DOCKING ; AMP MIMICS ; ALLOSTERIC SITE ; FRUCTOSE-1,6-BISPHOSPHATASE ; MODELS ; QSAR ; GLUCONEOGENESIS ; SELECTION ; VALIDATION
英文摘要In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors; Fructose 1,6-bisphosphatase (FBPase) has been identified as a drug discovery target for lowering glucose in type 2 diabetes mellitus. In this study, a large series of 105 FBPase inhibitors were studied using a combinational method by 3D-QSAR, molecular docking and molecular dynamics simulations for a further improvement in potency. The optimal 3D models exhibit high statistical significance of the results, especially for the CoMFA results with r(ncv)(2), q(2) values of 0.986, 0.514 for internal validation, and r(pred)(2), r(m)(2) statistics of 0.902, 0.828 statistics for external validation. Graphic representation of the results, as contoured 3D coefficient plots, also provides a clue to the reasonable modification of molecules. (1) Substituents with a proper length and size at the C5 position of the thiazole core are required to enhance the potency; (2) A small and electron-withdrawing group at the C2 position linked to the thiazole core is likely to help increase the FBPase inhibition; (3) Substituent groups as hydrogen bond acceptors at the C2 position of the furan ring are favored. In addition, the agreement between 3D-QSAR, molecular docking and molecular dynamics simulation proves the rationality of the developed models. These results, we hope, may be helpful in designing novel and potential FBPase inhibitors.
语种英语
WOS记录号WOS:000297696100060
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115701
专题中国科学院大连化学物理研究所
通讯作者Li Y(李燕)
作者单位1.Dalian Univ Technol, Dept Mat Sci & Chem Engn, Dalian 116023, Liaoning, Peoples R China
2.Dalian Univ Technol, Dept Math Sci, Dalian 116023, Liaoning, Peoples R China
3.Shandong Univ, Sch Med, Qi Lu Hosp, Dept Ophthalmol, Jinan 250012, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
5.Chinese Acad Sci, Grad Sch, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
6.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Grad Sch, Dalian 116023, Liaoning, Peoples R China
推荐引用方式
GB/T 7714
Hao, Ming,Zhang, Xiaole,Ren, Hong,et al. In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2011,12(11):8161-8180.
APA Hao, Ming.,Zhang, Xiaole.,Ren, Hong.,Li, Yan.,Zhang, Shuwei.,...&李燕.(2011).In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,12(11),8161-8180.
MLA Hao, Ming,et al."In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 12.11(2011):8161-8180.
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