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 ...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.展开更多
基金National Key Technology R&D Program of China(No.2011BAE06B05)National Natural Science Foundation of China(No.21172070)+2 种基金National High Technology Research Development Program of China(No.2011AA10A207)National Basic Research Program of China(No.2010CB126100)the Fundamental Research Funds for the Central Universities
文摘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.
