欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
在乙酰羟酸合成酶（AHAS）与磺酰脲类化合物复合物晶体结构的基础上，利用分子对接法进行MDL/ACD三维数据库虚拟筛选，得到了部分结合能较低的小分子化合物结构．对其中的芳磺酰基色氨酸酯以及芳磺酰基谷氨酸二酯类化合物进行了合成，共合成22个具有潜在活性的新衍生化合物，其结构通过核磁、质谱、红外及元素分析验证，并对所有新化合物进行了体内、体外活性测试．初步的体外生物活性测试结果表明，两类化合物对AHAS具有较低的抑制性；体内生物活性测试结果表明，化合物4d，4g和4k具有一定的除草活性，在100μg／mL的浓度下，它们对油菜根长的抑制率分别为70．8％，52．4％和50．2％．
英文摘要：
Based on the crystal structure of acetohydroxyacid synthase （AHAS） in complex with sulfonylurea herbicides, molecular docking was performed to virtual screen MDL/ACD-3D database to obtain some meaningful chemical structures with low binding energy and high scores using molecular docking. We had synthesized 22 new compounds of the N-aryl sulfonyl trytophanates and N-aryl sulfonyl glutamates which had potential biological activities, their structure were confirmed by 1^H NMR, MS, IR and elemental analysis. The in vitro and in vivo biological activities of all the title compounds were tested. Preliminary bioassay results in vitro indicated that the two types of compounds had week inhibition to AHAS. The bioassay results in vivo indicate that compounds 4d, 4g and 4k had certain herbicidal activity. Their inhibition rate on the growth of rape root was 70. 8% , 52.4% and 50. 2% at 100 μg/mL, respectively.
同期刊论文项目
同项目期刊论文
Design, synthesis and biological activity of substituted-N-[4-(substituted-phenylsulfamoyl)phenyl]be
Crystal structures of two novel sulfonylurea herbicides in complex with Arabidopsis thaliana acetohy
Syntheses and crystal structures of (S)-methyl-2-(4-R-phenylsulfonamido)-3-(1H-indol-3-yl)propanoate
Synthesis, crystal structure and biological activity of 2-chloro-N-{2-fluoro-5-[N-(phenylsulfonyl) p
Synthesis and crystal structure of N-[4-(4-methyl-phenylsulfamoyl)-phenyl]4-methyl-1,2,3-thiadiazole
Synthesis and Crystal Structure of N-[4-(4-Methyl-phenylsulfamoyl)-phenyl]-4- methyl-1,2,3-thiadiazo
Design and synthesis of novel anthranilic diamides containing 5,7-dimethyl[1,2,4]triazolo[1,5- a]pyr
Binding Model Construction of Antifungal 2-Aryl-4- Chromanones Using CoMFA, CoMSIA and QSAR Analyses
2-hydroxy-2 '-oxo-1,2,3,3a, 8,8a,1 ',2 ',3 ',4 '-decahydrospiro[cyclopenta[a] indene-3,1 '-naphthale
Synthesis, Fungicidal and Insecticidal Activities of β-Methoxyacrylate-Containing N-Acetyl Pyrazolin
Synthesis, Antifungal Activity and CoMFA Analysis of Novel 1,2,4-Triazolo[1,5-a]Pyrimidine Derivativ
Discovery of A New Insecticide Lead by Optimizing A Target-Diverse Scaffold: Tetrazolinone Derivativ
Construction of a Combinatorial Library of 2-(4-Oxo-4H-1-Benzopyran-3-yl)-4-Thiazolidinones By Micro
Microwave-Assisted, One-Pot Syntheses and Fungicidal Activity of Polyfluorinated 2-BenzylthioBenzoth
Syntheses and Crystal Structures of (S)-Methyl 2-(4-R- phenylsulfonamido)-3-(1H-indol-3-yl)propanoat
Synthesis, Bioactivity and SAR study of N'-(5-substituted- 1,3,4-thiadiazol-2-yl)- N-cyclopropylform
Interactions of Aryloxyphenoxypropionic Acids with Sensitive and Resistant Acetyl-Coenzyme A Carboxy
Enzymatic synthesis of cyclohexyl-α and β-D-glucosides catalyzed by α- and β-glucosidase in a biphas
Synthesis, bioactivity, theoretical and molecular docking study of 1-cyano-N-substituted-cyclopropan
Design and syntheses of novel phthalazin-1(2H)-one derivatives as acetohydroxyacid synthase inhibito
The first example of regioselective Biginelli-like reaction based on 3-alkylthio-5-amino-1,2,4-triaz
Insecticidal Lead Identification by Screening Benzopyrano[3, 4-c]Pyrazol-3-one Library Constructed F
Syntheses and Biological Activities of EthylN-Hydroxy-N-( substituted) phenyloxamates as KARI Inhibi
Synthesis of novel 2-phenylsulfonylhydrazono-3-(2’,3’,4’,6’-tetra-O-acetyl-b-D- glucopyranosyl)thiaz
A new convenient way to synthesize 1,3,4-thiadiazol-2-yl urea derivatives under microwave irradiatio
Rational design based on bioactive conformation analysis of pyrimidinylbenzoates as acetohydroxyacid
Resolution of N-(2-ethyl-6-methylphenyl)alanine via free and immobilized lipase from Pseudomonas cep
Study on structure-activity relationship of mutation-dependent herbicide resistance acetohydroxyacid
An Efficient Intramolecular Stetter Reaction in Room Temperature Ionic Liquids Promoted By Microwave
A Selective Transformation of Flavanones to 3-Bromoflavones and Flavones Under Microwave Irradiation
Synthesis and Crystal Structure of a Sodium Monosulfuron-ester(Ⅳ-[2-(4-Methy1)pyrimidiny1]-2-carbome
Synthesis of Novel 1-Arylsulfonyl-4-(1'-N-2',3',4',6'-tetra-O-acetyl-13-D- glucopyranosy1) thio－ sem
Development of an Improved Liquid Phase Microextraction Technique and Its Application in the Analysi
Preparation and Characterization of Inclusion Complex of Iprodione and β-Cyclodextrin to Improve Fun
Synthesis, Structure and Biological Activities of Some Novel N-(4,6-Disubstituted- pyrimidin-2-yl)-N
Resolution of N-(2-ethyl-6-methylphenyl) alanine via cross-linked aggregates of Pseudomonas sp. Lipa
Development of a general quantum-chemical descriptor for steric effects: Density functional theory b
Enhancement of enantioselectivity in lipase-catalyzed resolution of N-(2-ethyl-6-methylphenyl)alanin
3-(Dimethoxythiophosphorylamido)-2-(20,30,40-tri-O-acetyl-b-D-xylopyranos-10-ylimino)-1,3-thiazolidi
Microwave and Ultrasound Irradiation-Assisted Synthesis of Novel Disaccharide-Derived Arylsulfonyl T
Synthesis and spectroscopic characterization of binaphthol aminosugars for stimulation of DNA strand
位置：