Dendrimer with Interior Cavity as Catalytic Pockets for Substrate Molecules: Synthesis of Bisimidazoles and Molecular Docking Study

Dendritic nanostructure with the catalytic moiety covalently attached within the core domain and protected from the environment by a polymeric shell was synthesized successfully. This prospective will focus on the exclusive features observed for such a catalytic system with reactive sites present both at the core and the periphery and highlight its potential as enzyme mimics, by synthesizing different bisimidazoles following the MCR method, at room temperature. An unprecedented reaction rate and high yield of products were obtained within a short time, which is supposed to be its ability to form reverse micelle in the core, where the substrates are adequately concentrated. This is the first reported synthesis of bisimidazoles, using the homogeneous PAMAM dendrimer as a basic organocatalyst. The newly synthesized bisimidazoles obtained from bis(3‐aminopropyl)amine were subjected to molecular docking studies against anticancer protein receptor using AutoDock Vina software, to evaluate their activity against breast cancer cell line (3HB5). The research work comprises the synthesis of homogeneous dendritic polyamine with nanosize (figure below), and forms reverse micelle structure in the interior core part of the molecule in solution. The synthesized dendrimers act as a highly efficient organocatalyst for the synthesis of a variety of bisimidazoles. The synthesized bisimidazoles, obtained by using bis(3‐aminopropyl)amine having electron donating functional groups, by molecular docking studies against anticancer protein to evaluate their activity against breast cancer cell line (3HB5) and found that all compounds gave very good docking score.