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题名: Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides
作者: Tian, Jun-Mian1; Ou-Yang, Si-Sheng2; Zhang, Xu3; Di, Ying-Tong4; Jiang, Hua-Liang2, 5; Li, Hong-Lin5; Dai, Wei-Xing1; Chen, Ke-Yu1; Liu, Mai-Li3; null(郝小江)4; Shen, Yun-Heng1; Luo, Cheng2; Zhang, Wei-Dong1
刊名: RSC ADVANCES
关键词: Human-induced erosion ; land degradation ; logistic regression ; natural erosion ; soil conservation policy ; HIGHLANDS ; DECISION ; ETHIOPIA ; BEHAVIOR ; CHINA ; AREA ; RISK
英文摘要: Tunicyclin E (1), a new cyclic heptapeptide, cyclo(Pro(1)-Ser(2)-Trp(3)-Leu(4)-Val(5)-Gly(6)-Ser(7)), was isolated from the root of Psammosilene tunicoides. The presence of two sets of resonance signals in its NMR spectra (1a:1b, similar to 3 : 1 abundance) indicated that it has two conformations in solution, while only one conformation was found in its crystal state by X-ray diffraction. To explore the molecular basis of the two conformations of 1 in solution and their interconversion mechanism, X-ray diffraction, NMR experiments, and theoretical calculations were performed. The results disclosed that two conformers of 1 in solution were derived from the cis/trans isomers of the Ser(7)-Pro(1) peptide bond (1a, trans; 1b, cis). The fast interconversion of the two conformations in solution is explained by an intramolecular catalysis mechanism and solvent effects. Furthermore, the existence of several unusual pseudo turns characterized for the first time plays a key role for dominant trans conformation in solution.
出版日期: 2012
卷号: 2, 期号:3, 页码:1126-1135
DOI标识: 10.1039/c1ra00593f
语种: 英语
ISSN号: 2046-2069
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/10429
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.Second Mil Med Univ, Sch Pharm, Dept Phytochem, Shanghai 200433, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
3.Chinese Acad Sci, Wuhan Inst Phys & Math, Sate Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
4.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Peoples R China
5.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China

Recommended Citation:
Tian, JM; Ou-Yang, SS; Zhang, X; Di, YT; Jiang, HL; Li, HL; Dai, WX; Chen, KY; Liu, ML; Hao, XJ; Shen, YH; Luo, C; Zhang, WD.Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides,RSC ADVANCES,2012,2(3):1126-1135
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