Based on the crystal structure of AHAS/sulfonylurea complex, we obtained 296 compounds with low binding energy towards AHAS via virtual screening. One series of them have been synthesized. Preliminary bioassay indicated that some compounds displayed good herbicidal activity on rape and barnygrass and inhibited AHAS to some extent. This study indicated the rationality of our molecular design based on the crystal structure of target enzyme.
Jian Guo WANC Yong Jun XIAO Yong Hong LI Xing Hai LIU Zheng Ming LI
The title compound, 5Ni%propyl2(2′nitrobenzenesulfonyl)glutamine, was synthesized and its structure was confirmed by IR, MS, {}~1H NMR, and elemental analysis. The single crystal structure of the title compound was determined by Xray diffraction. The crystal belongs to Monoclinic, space group %P%2(1), with a=0.69281(11) nm, b=0.76508(12), c=1.5843(3) nm, α=90°, β=90.941(3)°, γ=90°, V=0.8397(2) nm^3, Z=2, D-c=1.477 g/cm^3, μ=0.236 mm~ -1 , F(000)=392, R=0.0297, and wR=0.0664.
XIAO Yong-jun WANG Jian-guo WANG Bao-lei LI Zheng-ming SONG Hai-bin
2-Chloro-N-{2-fluoro-5-[N-(phenylsulfonyl)phenylsulfonamido]phenyl}benzamide was synthesized and its crystal structure was also determined by X-ray single-crystal diffraction. The title compound(C25H18ClFN2O5S2) belongs to monoclinic, space group P21/n with a=0.7377(3) nm, b=1.2036(5) nm, c=2.6846(11) nm, β=90.895(9)°, V=2.3833(16) nm3, Mr=544.98, Z=4, Dc=1.519 g/cm3, μ=0.385 mm–1, F(000)=1120, R1=0.0632, and wR2=0.1438. Its crystal structure belongs to a novel class that has not been reported yet, and its preliminary herbicidal activity was also tested. Its inhibition rate to seedling growth of barnyard grass reaches 15.1% at 100 μg/mL.
LI Wen-ming WANG Jian-guo LI Zheng-ming SONG Hai-bin
