物理化学学报 >> 1992, Vol. 8 >> Issue (03): 332-338.doi: 10.3866/PKU.WHXB19920310

研究论文 上一篇    下一篇

胆红素与胆汁酸盐作用时的构象变化

卓济苍; 胡加平; 王夔   

  1. 北京医科大学药学院天然药物及仿生药物实验室，北京 100083
  • 收稿日期:1990-11-13 修回日期:1991-07-11 发布日期:1992-06-15
  • 通讯作者:

Conformation Change of Bilirubin as the Action of it on Bile Salts

Zhuo Ji-Cang; Hu Jia-Ping; Wang Kui   

  1. School of Pharmaceutical Sciences, Beijing Medical University, Beijing 100083
  • Received:1990-11-13 Revised:1991-07-11 Published:1992-06-15
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摘要： 利用PPP-SCF-CI-DV量子化学程序拟合胆红素以及胆汁酸盐-胆红素水溶液的UV和CD谱, 借以研究胆红素及其与胆汁酸盐复合物的构象性质。发现胆红素与胆汁酸盐作用时, 两个双吡咯生色团的扭角由104°变成112°, 仍保持形成分子内氢键的状态, 其UV及CD谱两个吸收峰间隔的增宽, 主要是胆红素的一侧双吡咯生色团与胆汁酸盐呈疏水性结合的原故; 二羟基和三羟基胆汁酸盐所形成的二元复合物园二色谱的差别, 是胆红素的对映选择性结合造成的。

关键词: 胆红素, 胆汁酸盐, 量子化学计算

Abstract: In this paper, UV and CD spectra of bilirubin and bile salts-bilirubin in aqueous solution have been simulated by. means of "PPP-SCF-CI-DV", quantum chemical programme, in order to clarify the conformations of bilirubin and its complexes with bile salts. The torsional angles between two dipyrrole chromophores of bilirubin were pos-tulated changing from 104° to 112°, after binding with bile salts and the intramole-cularly hydrogen bonded states of bilirubin still are kept; the separation between two absorption peakes in both UV and CD spectrum increases in presence of bile salts, it is interpreted by that one dipyrrole chromophores of billrubin are combined with bile salts mainly; the difference of CD spectrum which are produced by dihydroxy and trihydroxy bile salts may be explained by enantio-selective binding.

Key words: Bilirubin, Bile salts, Quantum chemistry calculation