Computational and experimental approach into development of functionalized calix[4]pyrrole based fluorescence sensor for sulfosulfuron

Despite the fact that the risk of harmful chemical residues in food and the environment is increased by the pervasive use of pesticides in agriculture, current detection methods frequently lack the necessary sensitivity and selectivity. This research fills this void by creating a new fluorescent sensor that is specifically designed for the herbicide sulfosulfuron. The sensor is based on a chloroacetamide-functionalized calix[4]pyrrole ligand. The binding interactions between the sensor (MMTCPA) and sulfosulfuron were investigated using a combination of computational and experimental techniques, such as molecular docking, Density Functional Theory (DFT), Natural Bond Orbital (NBO) analysis, and NMR titration. With a practical limit of detection (LOD) of 21 mu M, fluorescence spectroscopy verified the sensor's binding affinity, rendering it appropriate for field applications. The results indicated that MMTCPA has a high selectivity and a strong binding affinity for sulfosulfuron, showing a stable 1:1 binding ratio and a significant increase in fluorescence emission during the interaction. This study introduces MMTCPA as a promising and effective instrument for the selective and sensitive detection of sulfosulfuron, thereby facilitating the enhancement of pesticide monitoring in agricultural practices.