Chromene–triazole-pyrimidine based chemosensor therapeutics for the in vivo and in vitro detection of Fe3+ ions

Abstract

The development of a series of chromene–pyrimidine triad molecules for the selective detection of Fe³⁺ is described. The new chemosensors were synthesized through the sequential use of multicomponent reactions (MCRs) and click chemistry marking its ease and cost effectiveness. The sensor molecules showed turn-off fluorescence towards Fe³⁺ with an extremely low limit of detection (LOI) and a strong affinity to cancer causing CDK2 proteins with binding energy closer to −9.8 kcal mol⁻¹ as indicated by the molecular docking studies. The free hydrophilic handles present on the sensors are advantageous for binding with cellular Fe³⁺ demonstrating the potential of these molecules as therapeutics for iron overloading diseases. The therapeutic potential is further illustrated via cytotoxicity studies against the human cervical cancer cell line HeLa, which showed a very low IC50 value of 15 μg mL⁻¹.