QAAR exploration on pesticides with high solubility: An investigation on sulfonylurea herbicide dimers formed through π–π stacking interactions

Bioactive compounds could form aggregates that influence the bio-interactive processes. In this letter, based on π–π stacking models, quantitative aggregation–activity relationship (QAAR) studies were carried out on a series of sulfonylurea herbicides with good solubility. Four QAAR/QSAR models were constructed, which indicated that the bioactivity may strongly depend on both the characters of the dimeric aggregates and the monomer. The QAAR approach based on dimer-aggregates was also applicable for the highly water-soluble sulfonylurea herbicides that can form π–π stacking interactions. It was expected that the QAAR studies based on molecular aggregation state would be applied to other pesticide systems.

Graphical abstractQAAR studies were performed on the dimeric aggregates of highly soluble sulfonylurea herbicides formed through π–π stacking interactions.Figure optionsDownload full-size imageDownload as PowerPoint slide