QSAR and 3D-QSAR analysis of structurally diverse ALS inhibitors: sulfonylureas and triazolopyrimidine-2-sulfonamides
✍ Scribed by Yang, Guangfu; Liu, Huayin; Yang, Huazheng
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 131 KB
- Volume
- 55
- Category
- Article
- ISSN
- 1526-498X
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✦ Synopsis
For the purpose of better understanding the molecular mechanism of action of sulfonylurea and sulfonamide herbicides, the quantitative relationship between their structure and herbicidal activity against rape, Brassica campestris L, was analysed using physicochemical parameters and regression analysis and comparative molecular ®eld analysis (CoMFA). The results showed that the structure±activity relationships of the two sets of compounds were identical, which suggested that the two different sets of compounds affect a common region of the receptor site. The CoMFA results were consistent with those derived from traditional QSAR analysis. Combining the traditional QSAR analysis with the CoMFA results, we can conclude that the variations in the herbicidal activity of the two sets of ALS inhibitors were governed dominantly by the three-dimensional steric and electrostatic ®eld parameters of molecules participating in the interaction with the receptor site and there is apparently an optimum electronic property (Ss or pKa) for the molecules to ®t the receptor.