Citation: Shuang Xia, Yue Feng, Jia-Gao Cheng, Hai-Bin Luo, Zhong Li, Zheng-Ming Li. QAAR exploration on pesticides with high solubility：An investigation on sulfonylurea herbicide dimers formed through π-π stacking interactions[J]. Chinese Chemical Letters, ;2014, 25(7): 937-977. doi: 10.1016/j.cclet.2014.05.046 shu

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

Shuang Xia ^a ,
Yue Feng ^a ,
Jia-Gao Cheng ^a,, ,
Hai-Bin Luo ^c ,
Zhong Li ^a,, ,
Zheng-Ming Li ^b

1.
a Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China;
2.
b State Key Laboratory of Elemento-Organic Chemistry, Institute of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China;
3.
c School of Pharmaceutical Sciences, Sun Yat-Sen University, Guangzhou 510006, China

Corresponding author: Jia-Gao Cheng, Zhong Li,
Received Date: 31 March 2014
Available Online: 13 May 2014
Fund Project: We thanks for the financial supports from National Key Technology R&D Program of China (No. 2011BAE06B05) (No. 2011BAE06B05) National Natural Science Foundation of China (No. 21172070) (No. 21172070) National High Technology Research Development Program of China (No. 2011AA10A207) (No. 2011AA10A207) National Basic Research Program of China (No. 2010CB126100) (No. 2010CB126100)

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.
- Aggregate,
- QAAR/QSAR,
- π-π Interaction,
- Sulfonylurea
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