The a-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 a-amino phosphonates is the Kabachnik–Fields reaction (an MCR) which involves the one-pot, threecomponent 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, cyclindependent 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.

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