Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (5): 688-693. Previous Articles     Next Articles

Original Articles

谷胱甘肽分子伞的构象分析及VolSurf表征

胡桂香;商志才;邹建卫;李文静;俞庆森   

  1. 浙江大学化学系
  • 发布日期:2003-05-15

Conformational Analysis and VolSurf Characterization of Glutathione Molecular Umbrella

Hu Guixiang;Shang Zhicai;Zou Jianwei;Li Wenjing;Yu Qingsen   

  1. Department of Chemistry, Zhejiang University
  • Published:2003-05-15

Conformational analysis of glutathione molecular umbrella was performed with molecular dynamics simulated annealing and semi- empirical AMI methods. The results show that the difference of the lowest energy values in vacuum between exposed and shielded conformations is small (26.00 kj/mol). When solvent effect is included, the energy of the shielded conformation is highest and the exposed conformation lowest. The lowest energy of the shielded conformation is higher than the lowest energy of the exposed conformation by 89.24 kj/mol. This point accounts for why the exposed conformation of glutathione molecular umbrella exists in water. The influencing factors that glutathione molecular umbrella penetrates lipid bilayers with the shielded conformation were analyzed with VolSurf parameters. The results show that the major influencing factors are smaller amphiphilic moment and larger molecular rugosity of the shielded conformation, which are independent of definite hydrophobic regions of the conformation.

Key words: GLUTATHIONE, CONFORMATION, DRUGS DESIGN, HYDROPHOBILITY

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