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题名: Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods
作者: Li, Yan1;  He, Haoran1;  Wang, Jinghui1;  Han, Chunxiao1;  Feng, Jiaqi1;  Zhang, Shuwei1;  Yang, Ling2
关键词: Migraine ;  CGRP receptor antagonist ;  3D-QSAR ;  Molecular docking
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2014-09-25
DOI: 10.1016/j.molstruc.2014.06.025
卷: 1074, 页:294-301
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The migraine never fails to afflict individuals in the world that knows no lack of such cases. CGRP (calcitonin gene-related peptide) is found closely related to migraine and olcegepant (BIBN4096) is effective in alleviating the pain. In our work, the combination of ligand- and receptor-based three-dimensional quantitative structure-activity relationship (3D-QSAR) studies along with molecular docking was applied to provide us insights about how urethanamide, pyridine and aspartate and succinate derivatives (novel CGRP receptor antagonists) play a part in inhibiting the activity of CGRP receptor. The optimal CoMSIA model shows the Q(2) of 0.505, R-ncv(2) of 0.992 and its accurate predictive ability was confirmed by checking out an independent test set which gave R-pred(2) value of 0.885. Besides, the 3D contour maps help us identify how different groups affect the antagonist activity while connecting to some key positions. In addition, the docking analysis shows the binding site emerging as the distorted "V" shape and including two binding pockets: one of them is hydrophobic, fixing the structural part 3 of compound 80, the other anchors the part 1 of compound 80. The docking analysis also shows the interaction mechanism between
关键词[WOS]: MIGRAINE ;  THERAPY ;  BINDING ;  FIELD
语种: 英语
WOS记录号: WOS:000340315200038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145772
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Chem Engn, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Liaoning, Peoples R China
2.Chinese Acad Sci, Grad Sch, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Li, Yan,He, Haoran,Wang, Jinghui,et al. Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods[J]. JOURNAL OF MOLECULAR STRUCTURE,2014,1074:294-301.
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