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

0578938 - ÚFCH JH 2024 RIV US eng J - Journal Article
Patel, N. - Modi, K. - Bhatt, K. - Parikh, J. - Desai, A. - Jain, B. - Parmar, N. - Patel, C. N. - Liška, Alan - Ludvík, Jiří - Pillai, S. - Mohan, B.
Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and Experimental Approach.
ACS Omega. Roč. 8, č. 44 (2023), s. 41523-41536. ISSN 2470-1343. E-ISSN 2470-1343
R&D Projects: GA ČR(CZ) GA21-23261S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : off fluorescence probe * sensor * recognition * ions * cyclotriveratrylene * pb(ii) * risks
OECD category: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Impact factor: 4.1, year: 2022
Method of publishing: Open access

The detection of trace amounts of sulfosulfuron, a pesticide of increasing importance, has become a pressing issue, prompting the development of effective chemosensors. In this study, we functionalized cyclotricatechylene (CTC) with propyl-phthalimide due to the presence of electronegative oxygen and nitrogen binding sites. Our optimized ligand displayed the highest docking score with sulfosulfuron, and experimental studies confirmed a significant fluorescence enhancement upon its interaction with sulfosulfuron. To gain a deeper understanding of the binding mechanism, we introduced density functional theory (DFT) studies. We carried out binding constant, Job's plot, and limit of detection (LOD) calculations to establish the effectiveness of our chemosensor as a selective detector for sulfosulfuron. These findings demonstrate the potential of our chemosensor for future applications in the field of pesticide detection.
Permanent Link: https://hdl.handle.net/11104/0347847