Crystallography, quantitative structure-activity relationships, (QSAR) and molecular graphics in a comparative analysis of the inhibition of dihydrofolate reductase from chicken liver and Lactobacillus casei by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazines
作者:Corwin Hansch、Bruce A. Hathaway、Zongru Guo、Cynthia Dias Selassie、Stephen W. Dietrich、Jeffrey M. Blaney、Robert Langridge、Karl W. Volz、Bernard T. Kaufman
DOI:10.1021/jm00368a006
日期:1984.2
The inhibition of dihydrofolate reductase from chicken liver and from Lactobacillus casei has been studied with 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazines. It was found that for the chicken enzyme, inhibitor potency for 101 triazines was correlated by the following equation: log 1/Kiapp = 0.85 sigma tau' - 1.04 log (beta X 10 sigma tau' + 1) + 0.57 sigma + 6.36. The parameter
已经研究了用4,6-二氨基-1,2-二氢-2,2-二甲基-1-(取代的苯基)-s-三嗪对鸡肝和干酪乳杆菌中二氢叶酸还原酶的抑制作用。发现对于鸡肉酶,通过以下方程式关联101种三嗪的抑制剂效能:log 1 / Kiapp = 0.85 sigma tau'-1.04 log(beta X 10 sigma tau'+ 1)+ 0.57 sigma + 6.36。参数tau'表示对于某些取代基,tau =0。就干酪乳杆菌DHFR结果而言,间位和对位导数不能包含在同一方程式中。对于38个间位取代的化合物,发现log 1 / Kiapp = 0.38 tau'3-0.91 log(βX 10 tau'3 + 1)+ 0.71I + 4.60,对于32个对位取代的苯基三嗪log 1 / Kiapp = 0.44 tau'4-0.65 log(βtau'4 + 1')-0.90 upsilon + 0