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在靶酶三维结构未知的条件下,采用限制性系统搜索方法(Constrained Systematic Search),对5类典型的原叶琳原氧化酶(Protox)抑制剂的三维药效团进行了研究,发现这些抑制剂共同的活性部位可能是2个疏水中心和一个氢键接受体,得到的药效团模型对在分子和原子水平探讨不同结构类型的原卟啉原氧化酶抑制剂与靶酶相互作用的共同机制,指导新型抑制剂的设计与合成等方面具有重要的理论指导意义和潜在的实际应用价值。
The three-dimensional pharmacophore of five typical proindox inhibitors was investigated using the Constrained Systematic Search method under unknown three-dimensional structure of the target enzyme and found that these inhibitory The common active site of the agent may be two hydrophobic centers and one hydrogen bond acceptor. The resulting pharmacophore model is useful for exploring the interaction of different structural types of protoporphyrinogen oxidase inhibitors with target enzymes at the molecular and atomic level Mechanism, guide the design and synthesis of new inhibitors and other aspects of the important theoretical significance and practical value.