Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods | |
Li, Yan1; He, Haoran1; Wang, Jinghui1; Han, Chunxiao1; Feng, Jiaqi1; Zhang, Shuwei1; Yang, Ling2 | |
刊名 | journal of molecular structure |
2014-09-25 | |
卷号 | 1074页码:294-301 |
关键词 | Migraine CGRP receptor antagonist 3D-QSAR Molecular docking |
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 |
WOS标题词 | science & technology ; physical sciences |
类目[WOS] | chemistry, physical |
研究领域[WOS] | chemistry |
关键词[WOS] | migraine ; therapy ; binding ; field |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000340315200038 |
公开日期 | 2016-05-09 |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145772] |
专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
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 |
推荐引用方式 GB/T 7714 | 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. |
APA | Li, Yan.,He, Haoran.,Wang, Jinghui.,Han, Chunxiao.,Feng, Jiaqi.,...&Yang, Ling.(2014).Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods.journal of molecular structure,1074,294-301. |
MLA | Li, Yan,et al."Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods".journal of molecular structure 1074(2014):294-301. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
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。
修改评论