Quantitative structure-activity relationships of N2-phenylguanines as inhibitors of herpes simplex virus thymidine kinases.
Quantitative structure-activity relationships of N2-phenylguanines as inhibitors of herpes simplex virus thymidine kinases.
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N2-苯鸟嘌呤作为单纯疱疹病毒胸苷激酶抑制剂的定量结构-活性关系。
DOI：
10.1021/jm00094a007
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发表时间：
1992
影响因子：
7.3
通讯作者：
Wright,G
中科院分区：
文献类型：
--
作者：
Gambino,J;Focher,F;Hildebrand,C;Maga,G;Noonan,T;Spadari,S;Wright,G
建立了Hansch型定量构效关系，以解释iV^-苯基鸟嘌呤对单纯疱疹病毒1型和2型（HSV 1，2）胸苷激酶的抑制作用。苯环上具有Meta和/或帕拉取代基的衍生物显示出广泛的重叠，但不相同，作为酶抑制剂的效力。使用36种（HSV 1）和35种抑制剂（HSV 2）的IC 50值，使用疏水性（it）、电子性（，ft）和基团大小（MR）参数建立方程。方程1和2的相关系数分别为0.797和0.805，得到的1型和2型酶的抑制剂。活性与苯环上Meta取代基的ir值呈正相关，与苯环上帕拉取代基的ir值呈负相关。帕拉取代基的共振参数ft和Meta取代基的常数也得到了正相关。这两种酶的最有效的抑制剂是^-[间-三氟甲基]苯基]鸟嘌呤，尽管HSV 2胸苷激酶对某些化合物比HSV 1酶更敏感。
Quantitative structure-activity relationships of the Hansch-type were developed to account for inhibition of thymidine kinases from Herpes simplex viruses types 1 and 2 (HSV1, 2) by iV^-phenylguanines. Derivatives with meta and/or para substituents on the phenyl ring display a wide range of overlapping, but not identical, potencies as inhibitors of the enzymes. IC50 values for 36 (HSV1) and 35 inhibitors (HSV2) were used to develop equations using hydrophobic (it), electronic (, ft), and group size (MR) parameters. Equations 1 and 2 with correlation coefficients of 0.797 and 0.805, respectively, were obtained for inhibitors of the types 1 and 2 enzymes. Potencies were correlated positively with ir values of meta substituentsbut negatively with values of para substituentsin the phenyl ring. Positive correlations were also obtained with the resonance parameter ft of para substituents and with constants of meta substituents. The most potent inhibitor of both enzymes was^-[m-itrifluoromethyllphenyllguanine, although HSV2 thymidine kinase was more sensitive to certain compounds than the HSV1 enzyme.
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