Synthesis, Biological Evaluation, In Silico DFT and ADMET Profiling Studies of <i>n</i> ‐Propylimino <i>bis</i> ‐Methylpropanoate, A Potential Dendritic Core

Abstract Dendrimers, the 3D hyperbranched architecture, have the capability of improving the solubility and stability of orally administered drugs in biological environment and therefore attracts significant scientific interest. Even the stimuli responsive dendritic architectures are considered best candidate for controlled drug release and conducting chemical reactions in their interiors. Acrylonitrile adducts, due to their potent biomedical activities, have been explored in designing dendritic architecture. In this work, n ‐propylimino bis‐methylpropanoate was synthesized from the acrylonitrile adduct n ‐propylimino bis‐propionitrile, as zeroth generation dendrimer. Acid‐hydrolysis of acrylonitrile adduct followed by esterification with methanol leads to the formation of zeroth generation dendritic architecture. Product formation was confirmed through conventional spectroscopic techniques. The plausible mechanistic route has been proposed for the synthesis of the dendrimer. The stability of the molecules was asserted using DFT through HOMO‐LUMO energy gap. In silico approach was followed to analyze the bioavailability of the zeroth generation dendritic architecture. ADMET (Absorption, Distribution, Metabolism, Excretion, and Taoxicity) parameters of the zeroth generation dendrimer confirm the drug‐like behavior. The study also reveals that the products are not likely to be harmful.