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.
Acknowledgment
We are grateful to Ferdowsi University of Mashhad Research Council for their financial support of this work (GN: 3/25468).
Disclosure statement
There are no conflicts of interest.