Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (11): 1226-1232. Previous Articles     Next Articles

Original Articles

距离比较法(DISCO)构建原卟啉原氧化酶抑制剂药效团模型

李爱秀;王瑾玲;缪方明   

  1. 天津师范大学晶体结构研究所
  • 发布日期:1999-11-15

Study on pharmacophore model of protox inhibitors by DISCO method

Li Aixiu;Wang Jinling;Miao Fangming   

  • Published:1999-11-15

Protoporphyrinogen oxidase (Protox) is the molecular target of a large number of herbicides. These herbicides compete with protoporphyrinogen IX (Protogen IX), the substrate of Protox, at or near the catalytic site on Protox. In this paper, taking Protogen IX as reference compound, eight of typical Protox inhibitors were superimposed to fit with their most favorite conformation to build Protox's pharmacophore model by using distance-comparisons (DISCO) method without the three-dimensional structure of Protox. Based on these, a probable active conformation of Protogen was conformed when the interaction occurred between the Protogen IX and Protox. All of these are useful clues for designing novel Protox inhibitors.

Key words: PROTOPORPHYRIN, OXIDASE, ENZYME INHIBITOR, HERBICIDES, CONFORMATION

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