Integrated Experimental and Computational Study of Imidazopyridine Derivatives: Synthesis, DFT, Molecular Docking and Dynamic Simulations

In this study, we have synthesized imidazo[1,2-a] pyridine derivatives with NO (EA₀₂) and NH₂ (EA₀₃) functional groups. These groups have the advantage of providing sites for future branching to stabilize the molecule in the chosen target environment. The results obtained from our theoretical analyses (density functional theory, molecular orbital analysis, molecular electrostatic potential and Mulliken dynamics simulations) and the ADMET (absorption, distribution, metabolism, excretion and toxicity) score show that our derivatives are comparable with lapatinib (4-anilino-quinazoline), an inhibitor of the intracellular tyrosine kinase domains of the epidermal growth factor receptor (EGFR). What is more, our derivatives meet all the Lipinski, Muegge, Egan, Veber and Ghose rules for drug similarity.