FeCl3-Entrapped Polymer: An Efficient Catalyst for One-Pot Five Multicomponent Synthesis, Molecular Simulations & Anticancer Investigation

Abstract

A polymer-supported iron catalyst, Poly(PDA/TF)@Fe³⁺Cat, was developed via the condensation of m-phenylenediamine and terephthalaldehyde, followed by metal incorporation. Structural and compositional features were confirmed using FT-IR, SEM, TGA, powder XRD, elemental mapping, and ICP–MS analyses. TEM images displayed a crumpled porous structure with particle dimensions averaging around 72 nm, while XPS spectra showed a binding energy peak at 711.2 eV, indicating the presence of Fe³⁺. ICP–MS further confirmed effective iron loading with minimal leaching after repeated use. This catalyst demonstrated excellent activity in a one-pot, five-component synthesis of 1,2,5,6-tetrahydropyridine-3-carboxylate derivatives using ethanol as a green solvent, achieving yields up to 89%. It maintained its efficiency over seven reaction cycles, showcasing its stability and recyclability. Biological assessment and molecular docking of the synthesized compounds revealed promising anticancer activity. Complementary DFT and molecular dynamics studies provided further insight into electronic behavior and binding interactions, supporting the therapeutic relevance of these molecules. The catalyst thus offers a robust, reusable, and environmentally responsible platform for multicomponent organic transformations with medicinal potential.