Synthesis, characterization, DFT, ADMET, MD analysis and molecular docking of C-3 functionalized imidazo[1,2-a]pyridine motifs

Abstract

Imidazo[1,2-a]pyridine is a motif of crucial importance in organic chemistry, widely explored for its diverse applications in the synthesis of biologically active compounds. Functionalization of this core represents a fundamental strategy for modifying and diversifying the physicochemical properties of the derived molecules, opening up new perspectives in fields such as pharmacology, medicinal chemistry and materials. This study focuses specifically on the 3-position functionalization of imidazo[1,2-a]pyridine derivatives. Our approach combines simple and cost-effective synthetic methods with spectroscopic characterization, including NMR spectroscopy (1H, 13C). In addition, theoretical approaches such as DFT, molecular docking and molecular dynamics simulations were carried out and investigated. The main aim of our research is to further our understanding of the structural properties and molecular interactions of these functionalized compounds, opening up new perspectives in heterocyclic chemistry and the design of molecules for therapeutic purposes.