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目的：从电子水平上探讨具有抗肿瘤活性的核苷酸还原酶抑制剂的定量构效关系（ＱＳＡＲ）。方法：用ＣＮＤＯ／２量化方法计算了３２个异羟肟酸化合物、５个酰胺化合物和７个羧甲酯类化合物的电子结构，对化合物的量化指数与其对核苷酸还原酶半抑制量的负对数值ＰＣ进行了逐步回归。结果：得到关于异羟肟酸化合物（第一组），酰胺化合物和羧甲酯类化合物（第二组）的两个ＱＳＡＲ。（１）ＰＣ＝３．００－２．７４ＣＱＳ－０．１５ＥＨＯＭＯ＋０．２２ＳＨＥＰ；（２）ＰＣ＝１０．０６－０．９６ＣＱＳ＋１．０７ＥＬＵＭＯ＋０．６６ＳＨＥＰ。结论：ＱＳＡＲ表明化合物抑制核苷酸还原酶的机制是络合机制，由ＱＳＡＲ可预测该类化合物抑制核苷酸还原酶的活性
OBJECTIVE: To investigate the quantitative structure-activity relationship (QSAR) of nucleotide reductase inhibitors with anti-tumor activity from the electronic level. Methods: The electronic structures of 32 hydroxamic acid compounds, 5 amide compounds and 7 carboxymethyl esters were calculated by the CNDO / 2 quantification method. The quantification index of the compound and its effect on half inhibiton of nucleotide reductase Negative logarithmic PC was gradually regressed. Results: Two QSARs were obtained for hydroxamic acid compounds (Group 1), amide compounds and carboxymethyl esters (Group 2). (1) PC = 3.00-2.74CQS-0.15EHOMO + 0.22SHEP; (2) PC = 10.06-0.96CQS + 1.07ELUMO + 0.66SHEP. CONCLUSIONS: QSARs indicate that the mechanism by which a compound inhibits a nucleotide reductase is a complex mechanism by which QSAR predicts that such compounds inhibit nucleotide reductase activity