Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and...

Area of Science:

• Environmental Chemistry
• Analytical Chemistry
• Materials Science

Background:

• Pesticide detection is crucial for environmental safety.
• Developing selective and sensitive chemosensors for sulfosulfuron is a growing need.
• Cyclotricatechylene (CTC) derivatives offer potential for chemosensor applications.

Purpose of the Study:

• To design and synthesize a novel chemosensor for the detection of sulfosulfuron.
• To investigate the binding mechanism and optimize the chemosensor's performance.
• To evaluate the chemosensor's effectiveness for selective pesticide detection.

Main Methods:

• Functionalization of cyclotricatechylene (CTC) with propyl-phthalimide.
• Molecular docking studies to predict ligand-pesticide interaction.
• Experimental validation using fluorescence spectroscopy.
• Density Functional Theory (DFT) for mechanistic insights.
• Binding constant, Job's plot, and Limit of Detection (LOD) calculations.

Main Results:

• The optimized CTC-propyl-phthalimide ligand showed a high docking score with sulfosulfuron.
• A significant fluorescence enhancement was observed upon interaction with sulfosulfuron.
• The chemosensor demonstrated high selectivity and sensitivity for sulfosulfuron detection.
• DFT studies provided a deeper understanding of the binding mechanism.

Conclusions:

• The developed chemosensor is effective for the selective detection of sulfosulfuron.
• The CTC-based chemosensor shows potential for practical applications in pesticide monitoring.
• This study contributes to the advancement of analytical tools for environmental safety.