Development of an imidazopyridine derivative: A Cu²⁺-selective probe with antimicrobial, molecular docking, and ADMET...

In this study, we synthesize and characterize 2,2-(thiophene-2,5-diyl)bis(N-(tert-butyl)imidazo[1,2-a]pyridine-3-amine (TIPA), a novel imidazopyridine-based probe. Systematic solvatochromic studies revealed a distinct solvent-dependent photophysical response. TIPA showed good selectivity and sensitivity toward divalent copper, with a detection limit of 44.7 nM, as evident from absorbance spectra, which is corroborated by DFT calculations. Paper-based testing strips were developed for cost-effective detection of Cu²⁺ ions. In addition, TIPA showed antimicrobial activity with MIC values of 32-64 mg/L, with substantial inhibitory zones, and hemolytic activity (5.04 % at the highest concentration). ADMET simulations and molecular docking with PBP2a demonstrated favorable pharmacokinetic features with significant binding interactions. These results imply TIPA as a multifunctional probe with pharmacological and optical significance.