A quantitative structure-activity relationship study of herbicidal analogues of alpha-hydroxy-substituted 3-benzylidenepyrrolidene-2,4-diones

作者：Zhu You Quan; Liu Pei; Si Xue Kai; Zou Xiao Mao; Liu Bin; Song Hai Bin; Yang Hua Zheng^*

来源：Journal of Agricultural and Food Chemistry, 2006, 54(19): 7200-7205.

DOI：10.1021/jf061573j

• herbicide
• triketone
• pyrrolidine-2,4-dione
• quantitative structure-activity relationship (QSAR)

A series of pyrrolidine-2,4-dione and piperidine-2,4-dione derivatives were prepared and evaluated for their herbicidal activities where some of these compounds exhibited good bioactivity against Echinochloa crus-galli in comparison with sulcotrione. Quantitative structure- activity relationship studies were performed on these compounds using physicochemical parameters ( hydrophobic, electronic, and Taft) as independent parameters and herbicidal activity as a dependent parameter, where herbicidal activity correlated best (r > 0.8) with hydrophobic (pi degrees + pi(p)), steric (Es), STERIMOL (B4), indicator (H(M)), van der Waals volume (V), and electronic parameter (sigma(m) + sigma(p)) in this set of molecules; the optimum van der Waals volume for R(2) is about 41.8 A(3); when B4 is equal to 3, the target molecule possessed the lowest herbicidal activity.

• 出版日期2006-9-20
• 单位南开大学