Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging
Anamika Suresh, R. Ramasamy, Deepa kallumpurath, Rajadurai Vijay Solomon
Abstract
position is the most promising molecule, exhibiting the highest emission maxima (772.02 nm) with a lower HOMO-LUMO gap, suggesting its suitability for a range of biomedical applications. An enhancement of ∼200 nm is achieved through tailoring the molecular structure using the designed 2-furylated imidazole-derived π-bridge. ADMET and molecular docking analysis followed by molecular dynamics simulations with the human pyruvate kinase protein reveal these LDPs' bioavailability, binding ability and their stability towards their bio-imaging applications. In summary, our study offers valuable insights to aid researchers in developing and refining various π-linkers for lipid droplet bio-imaging applications.