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

作　　者：Shuang Xia Yue Feng Jia-Gao Cheng Hai-Bin Luo Zhong Li Zheng-Ming Li 

机构地区：[1]Shanghai Key Laboratory of Chemical Biology,School of Pharmacy,East China University of Science and Technology [2]School of Pharmaceutical Sciences,Sun Yat-Sen University [3]State Key Laboratory of Elemento-Organic Chemistry,Institute of Elemento-Organic Chemistry,Nankai University

出　　处：《Chinese Chemical Letters》2014年第7期973-977,962,共5页中国化学快报（英文版）

基　　金：National Key Technology R&D Program of China(No.2011BAE06B05);National Natural Science Foundation of China(No.21172070);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

摘　　要：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.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.

关 键 词：Aggregate QAAR/QSAR π-π Interaction SULFONYLUREA 

分 类 号：TQ457.2[化学工程—农药化工]