Acta Scientiarum Naturalium Universitatis Pekinensis

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Fractal Analysis of Thioredoxin Reductase Structure

WEI Heng1 HE Dongqi2, ZENG Huihui1   

  1. 1Department of Chemical Biology, School of Pharmaceutical Sciences, Peking University, Beijing 100083;2Department of Applied Sciences, Peking University Health Science Center, Beijing 100083;
  • Received:2007-02-05 Online:2008-03-20 Published:2008-03-20



  1. 1北京大学药学院化学生物系,北京100083;2北京大学医学部应用理学系,北京100083;

Abstract: Based on fractal geometry, a refined method is introduced for analyses of thioredoxin reductase (TrxR) structures, and the calculating results of the method are suitable for TrxR. It is discovered that the fractal dimension of normal TrxR structures is about 1.33, and increase slightly when oxidized. The idea that fractal dimension is one of the important characteristics of proteins is supported by TrxR. The idea that the fractal dimensions of pharmaceutical molecule structures should agree with the fractal dimensions of target proteins is supported by the experiments in pharmaceutical molecule design.

Key words: fractal geometry, fractal dimension, thioredoxin reductase, pharmaceutical molecule design

摘要: 提出并应用改进的分形方法对硫氧还蛋白还原酶(TrxR)结构进行研究。建立了适用于TrxR的分形及数据处理方法。发现正常的TrxR的结构分维值约为1.33,氧化后结构分维值增大。提出了蛋白质结构分维值是表征蛋白质分子状态的重要特征之一的观点,并结合TrxR验证了该观点。提出了药物分子分维值应与靶酶的结构分维值相契合的观点,并结合以TrxR为靶点的药物研发实验验证了该观点。

关键词: 分形, 分维值, 硫氧还蛋白还原酶, 药物分子设计

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