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Structural Feature Studies on Spiropiperidine Analogues as Agonists of Delta Opioid Receptors
Gao Wei-Min1; Li Yan1; Zhang Shu-Wei1; Yang Ling2
关键词N-substituted Spiropiperidine Analogues Dor Agonist 3d-qsar Comfa Comsia
刊名PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS
2013-07-01
DOI10.3724/SP.J.1206.2012.00537
40期:7页:668-677
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Life Sciences & Biomedicine
类目[WOS]Biochemistry & Molecular Biology ; Biophysics
研究领域[WOS]Biochemistry & Molecular Biology ; Biophysics
关键词[WOS]MOLECULAR-FIELD ANALYSIS ; PROTEIN-COUPLED RECEPTORS ; SIMILARITY INDEXES ; ANALYSIS COMSIA ; DOCKING ; INHIBITORS ; 3D-QSAR ; DYNAMICS ; SEPSIS ; INJURY
英文摘要Opioid receptor (OPR) agonists which interact with specific subtypes of opioid receptors, are attractive pharmaceutical chemicals, and are extensively used in the treatment of severe pain associated with traumatic injuries, cancer or heart attacks. There are three typical subtypes of OPRs, i.e., delta, kappa, and mu, which all have their respective agonists. Among them, delta-OPR (DOR) agonists are especially promising pharmaceutical chemicals for their additional anti-depressant and anti-anxiety as well as organ-protective abilities. To investigate the mechanism of delta-OPRs agonists and the receptor, in the present work 102 derivatives of N-substituted spiropiperdines were studied through three-dimensional quantitative structure-activity relationships (3D-QSAR) analysis. In conclusion, PLS analysis (Q(2)=0.501, R-nev(2)=0.787, R-pre(2)=0.780) of the optimal CoMSIA model (yielded by hydrophobic and hydrogen-bond donor fields) manifesting good inter predictive capacity, excellent inter-consistency, and outstanding predictive ability, implies the rationality of the model. At the same time, the 3D-QSAR contour map analysis results indicate that the hydrophobic group substitution of R-1 is beneficial to the activity of delta opioid agonists, and the hydrophilic or hydrogen-donor substitution of R-2 is also favorable. These conclusions are helpful for understanding the mechanism of DOR agonists, as well as the guiding of design and improvement of new delta-OPR agonists in the future.
语种英语
WOS记录号WOS:000322353500010
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137769
专题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, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resources Discovery, Dalian 116023, Peoples R China
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Gao Wei-Min,Li Yan,Zhang Shu-Wei,et al. Structural Feature Studies on Spiropiperidine Analogues as Agonists of Delta Opioid Receptors[J]. PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS,2013,40(7):668-677.
APA Gao Wei-Min,Li Yan,Zhang Shu-Wei,&Yang Ling.(2013).Structural Feature Studies on Spiropiperidine Analogues as Agonists of Delta Opioid Receptors.PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS,40(7),668-677.
MLA Gao Wei-Min,et al."Structural Feature Studies on Spiropiperidine Analogues as Agonists of Delta Opioid Receptors".PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS 40.7(2013):668-677.
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