QSAR study on phosphoramidothioate (Ace) toxicities in housefly

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• 作者：Vijay K. Agrawal ; Shachi Srivastava and Padmakar V. Khadikar
• 关键词：information theoretic index ; lipophilicity ; QSAR ; regression analysis ; topological index
• 刊名：Molecular Diversity
• 出版年：2004
• 出版时间：December 2004
• 年：2004
• 卷：8
• 期：4
• 页码：413-419
• 全文大小：85 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Analytical Chemistry
  Polymer Sciences
  Organic Chemistry
  Pharmacy
  
• 出版者：Springer Netherlands
• ISSN：1573-501X

文摘

The present paper describes quantitative structure-activity relationships (QSARs) formulated for a series of phosphoramidothioate (Ace II) analogs. The k_e values for Ace II-induced inhibition of fly-acetylcholinesterase as well as LD₅₀ for housefly exposed to Ace II analogs were governed by distance-based topological as well as information theoretic indices. In addition, we have also modeled lipophilicity of the phosphoramidothioates used. Excellent results are obtained in each case. The predictive ability of the models were discussed on the basis of cross-validated parameters.