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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (1): 21-26. 上一篇    下一篇

研究论文

含氨基酸和多肽的树枝状化合物的合成与分子动力学模拟研究

何谷1, 郭丽*,1, 马丽芳2, 王倩倩1, 何泽超2   

  1. (1四川大学华西药学院靶向药物教育部重点实验室 成都 610041)
    (2四川大学化工学院 成都 610065)
  • 投稿日期:2006-03-06 修回日期:2006-09-22 发布日期:2007-01-14
  • 通讯作者: 郭丽

Studies on the Synthesis and Molecular Dynamics Simulation of Dendrimers Containing Amino Acids and Peptides

HE Gu1; GUO Li*,1; MA Li-Fang2; WANG Qian-Qian1; HE Ze-Chao2   

  1. (1 Key Laboratory of Drug Targeting of Ministry of Education, West China School of Pharmacy, Sichuan University, Chengdu 610041)
    (2 School of Chemical Engineering, Sichuan University, Chengdu 610065)
  • Received:2006-03-06 Revised:2006-09-22 Published:2007-01-14
  • Contact: GUO Li

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962

被引次数

6 | 2

合成了一系列以氨基酸和多肽为外周功能基团的醚-酰胺型树枝状化合物, 化合物结构经NMR, ESI-MS确证. 并对该系列化合物在水溶液中的状态进行了分子动力学模拟. 结果显示: 化合物的构象与原子数相关, 随原子数的增加有逐渐接近球形的趋势; 氨基酸α碳原子径向分布显示, 随着外周功能基团的增大, 分子可能存在部分卷曲构象.

关键词: 树枝状多肽化合物, 合成, 构象, 分子动力学

A series of poly(ether-amide) dendrimers functionalized by amino acids and peptides were synthesized, and their structures were confirmed by NMR and ESI-MS. The molecular dynamics simulation of peptide dendrimers in solution was performed. The main results demonstrate that the prior conformations of molecules are atom-number dependent, with more atom-number more spherical. Cα atom radial distribution indicated that with larger peripheral groups more back-folding of the molecules occurs.

Key words: peptide dendrimer, synthesis, conformation, molecular dynamics