辐射增敏剂增敏活性的分子连接性研究

CORRELATION OF EFFICIENCY OF RADIOSENSITIZING AGENT WITH ITS MOLECULAR CONNECTIVITY PARAMETERS

计算４２个辐射增敏剂的各阶分子连接性指数ｍＸｔ及△ｍＸｔ，并对其中３８个非对称性化合物的分子连接性指数与其增敏活性进行定量构效关系（ＱｕａｎｔｉｔａｔｉｒｅＳｔｒｕｃｔｕｒｅＡｃｔｉｖｉｔｙＲｅｌａｔｉｏｎｓｈｉｐ，ＱＳＡＲ）的研究，得到相关方程。并分析了影响增敏活性的１ｇＰ、ＥＳ及σ在一定程度上都可通过分子连接性指数表达出来。对这些增敏剂进行分子对称性的研究，发现对称性会降低分子的极性，进而降低其增敏活性。另外，还发现在这些增敏剂中存在亚类现象，并对各亚类的反应机理进行了探讨。

The molecular connectivity indexes and the difference between the nonvalence molecular connectivity indexes and the valence molecular connectivity indexes of the 42radiosensitizers were calculated, and the relationships between the molecular connectivity indexes of the 38 unsymmetric compounds and their radiosensitizing efficiency have been studied. Analysis showed that hydrophobic parameters 1gP, steric parametets Es and electronic parameters σ,which would affect the radiosensitizing efficiency , could been expressed by molecular connectivity indexes.The molecular symmetry of the compounds has also been studied and its was found that the symmetry in a compound would decrease the molecular polarity and its radiosensitizing efficiency. The studies showed that compounds could be divided into subgroups which possible reaction mechanisms were investigated.