摘要
本文继文献[3]对胆碱脂酶活性中心的亲核基团进攻系列底物的轨道取向进行了进一步研究。并对在酶催化系列底物的水解反应中的电荷、前线轨道的变化及其和反应速度、药效间的关系进行了探讨,得到了一些有益的结果。
The delocalization energy and orbital steering of a series of substrates attacked by the nucleophilic radicals of the active center of cholinesterase were calculated further by Semi-experiential CNDO/2 SCF MO method. The relationship among the net charge change of the relevant atoms, energy change of FMO, the reaction rate and the medicinal effect in the hydrolysis of substrate catalyzed by enzyme was probed. Some valuable results were obtained.
