Elucidating Reaction Mechanism of Gefitinib- An Anticancer Drug by Computational Technique

Abstract

The present investigation centres on the application of quantum chemistry to clarify the innovative synthetic pathway for Gefitinib derived from methyl 2-isocyano-4,5-dimethoxybenzoate. This pathway encompasses various chemical reactions such as cyclization, halogenation, regioselective demethylation, Williamson's ether synthesis, and nucleophilic aromatic substitution. The reaction necessitates the presence of four intermediate species and yields a total of 11 transition states [TS]. The energies of each reactant, intermediate, and product were determined through the utilisation of density functional theory (DFT) with B3LYP/6-311+G(d) serving as the basis set. The energy diagram that was obtained shows that the new plan that was suggested could follow an easy path to obtaining the product.