A series of new herbicidal sulfonylurea compounds were investigated aiming at developing a three dimensional quantitative structure activity relationship (3D QSAR) model using the CoMFA technique. On this base, some m...A series of new herbicidal sulfonylurea compounds were investigated aiming at developing a three dimensional quantitative structure activity relationship (3D QSAR) model using the CoMFA technique. On this base, some molecular structures were modified to improve their activities. A model of the target acetolactate syntheses (ALS) enzyme was established for the first time, which is useful to design and synthesis of new ALS enzyme inhibitor.展开更多
The 3-D relationships between the structures of 25 nitroaromatic compounds and their toxicities have been investigated using the comparative molecular field analysis (CoMFA) method, and a 3-D QSAR model with considera...The 3-D relationships between the structures of 25 nitroaromatic compounds and their toxicities have been investigated using the comparative molecular field analysis (CoMFA) method, and a 3-D QSAR model with considerable prediction ability is obtained. In comparison with traditional 2-D techniques, CoMFA helps to give a better interpretation of toxic mechanism of tested compounds.展开更多
文摘A series of new herbicidal sulfonylurea compounds were investigated aiming at developing a three dimensional quantitative structure activity relationship (3D QSAR) model using the CoMFA technique. On this base, some molecular structures were modified to improve their activities. A model of the target acetolactate syntheses (ALS) enzyme was established for the first time, which is useful to design and synthesis of new ALS enzyme inhibitor.
基金This work was supported by the National Natural Science Foundation of China (Grant Nos. 29837180 and 29907001) also by the National Natural Science Foundation of China (Grant No. 98028407).
文摘The 3-D relationships between the structures of 25 nitroaromatic compounds and their toxicities have been investigated using the comparative molecular field analysis (CoMFA) method, and a 3-D QSAR model with considerable prediction ability is obtained. In comparison with traditional 2-D techniques, CoMFA helps to give a better interpretation of toxic mechanism of tested compounds.
