新型均三氮苯类衍生物构效关系的模式识别研究

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

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.

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 （Qc（1） on the C（1） atom, molecular energy （E）, molecular formation energy （E1）,surface area （SGna）,molecular volume （V） and the net charge （Qc（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.