QSAR study on phosphoramidothioate (Ace) toxicities in housefly.
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.
Agrawal
Vijay K
VK
QSAR and Computer Chemical Laboratories, APS University, Rewa, India. vijay-agrawal@lycos.com
Srivastava
Shachi
S
Khadikar
Padmakar V
PV
D000818:Animals; D002244:Carbon; D064420:Drug-Related Side Effects and Adverse Reactions; D006793:Houseflies; D006859:Hydrogen; D015233:Models, Statistical; D008962:Models, Theoretical; D015394:Molecular Structure; D009946:Organothiophosphorus Compounds / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013329:Structure-Activity Relationship
D009946:Organothiophosphorus Compounds; D002244:Carbon; D006859:Hydrogen