Abstract

The α-amino phosphonates find a wide spectrum of applications in medicinal, industrial, and agricultural chemistry. The most simple and straight forward synthetic technique for the formation of α-amino phosphonates is the Kabachnik–Fields reaction (an MCR) which involves the one-pot, three-component coupling of an aldehyde or ketone (carbonyl compound), amine and phosphite ester. The development of computational approaches as another tool for determining the features of chemicals has been a content of intensive research. In the current research, the AutoDock 4.0 package was employed for docking synthetic compounds into a protein, cyclin-dependent kinase 2 with the flexible side chain of TYR15. Cyclin-dependent kinase 2 (CDK2) is a member of an extremely conserved family of protein kinases that regulate the eukaryotic cell cycle. The lowest energy poses obtained in docking simulations of dimethyl ((4-nitrophenyl)(phenylamino)methyl) phosphonate were attained with the CDK2 model. This inhibitor has investigated the chemical effects on conformational behavior of CDK2.

摘要

α-氨基膦酸盐在医药、工业和农业化学中有广泛的应用。用于形成 α-氨基膦酸酯的最简单和直接的合成技术是 Kabachnik-Fields 反应（一种 MCR），它涉及醛或酮（羰基化合物）、胺和亚磷酸酯的一锅三组分偶联酯。作为确定化学品特征的另一种工具，计算方法的发展一直是深入研究的内容。在目前的研究中，AutoDock 4.0 包被用于将合成化合物与具有 TYR15 柔性侧链的蛋白质、细胞周期蛋白依赖性激酶 2 对接。细胞周期蛋白依赖性激酶 2 (CDK2) 是调节真核细胞周期的极其保守的蛋白激酶家族的成员。使用 CDK2 模型获得了在 ((4-硝基苯基)(苯基氨基)甲基) 膦酸二甲酯的对接模拟中获得的最低能量位姿。该抑制剂研究了对 CDK2 构象行为的化学影响。