Paper
Integrated Experimental and Computational Study of Imidazopyridine Derivatives: Synthesis, DFT, Molecular Docking and Dynamic Simulations
Published Apr 9, 2025 · DOI · W. Daoudi, A. Obaidullah, Krishna Kumar Yadav
Applied Organometallic Chemistry
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Abstract
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.
Our imidazo[1,2a] pyridine derivatives show potential as a potential EGFR inhibitor with comparable properties to lapatinib, meeting all Lipinski, Muegge, Egan, Veber, and Ghose rules for drug similarity.
- PopulationOlder adults (50-71 years)
- Sample size24
- MethodsObservational
- OutcomesBody Mass Index projections
- ResultsSocial networks mitigate obesity in older groups.
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