新型均三氮苯类衍生物构效关系的模式识别研究

用量子化学密度泛函理论(DFT)、分子力学(MM)及模式识别方法,对34个新型均三氮苯类衍生物进行了结构活性关系研究.结果表明,影响此类衍生物分子除草活性的主要因素有C(1)上所带的电荷Qc(1),分子总能量E,分子生成热Ef,溶剂可及面积SGrid,分子体积V和C(3)上所带的电荷Qc(3)等参数.通过在C(1)上加上吸电子基,降低C(1)上的电荷,以及在C(3)上连接单取代氨基可以提高除草活性.所得模型对化合物生物活性有较好的预测效果.

Pattern recognition study on the structure-activityrelationship of novel 1,3,5-triazine derivatives

By using the density functional theory(DFT),molecular mechanism((MM)) and pattern recognition methods,the structure-activity relationship of 34 novel 1,3,5-triazine derivatives were studied.The results showed that the net charge(Q_(c(1))) on the(C(1)) atom,molecular energy(E),molecular formation energy(E_(f)),surface area(S_(Grid)),molecular volume(V) and the net charge(Q_(c(3))) on the(C(3)) atom are the main factors affecting the activity of compounds.Therefore,some higher active compounds can be designed via selecting substituents on the C(1) which have stronger electron-withdrawing ability to decrease net charges on the C(1) atom,and selecting monoamido on the C(3).The results suggest that obtained qualitative models have good predictability.