Quantitative Structure-Activity Relationship of Phenyl JV-Methylcarbamate Inhibition of Acetylcholinesterase

Amiram Goldblum, Masafumi Yoshimoto, Corwin Hansch*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

A quantitative structure-activity relationship (QSAR) has been formulated for a set of 269 phenyl N-methylcarbamates inhibiting fly head acetylcholinesterase. The data are from the extensive studies of Fukuto and Metcalf. The correlation equation obtained is pI50 = 0.56MR345 + 1.56MR2 - 0.61ES - 0.94( - + O2 + 1.43CHG - 0.23MR22 - 5.2472,62 + 3.465F2-6 + 0.66RGMR - 0.62HB - 0.05MR - 0.56 Eü + 3.46 where r2 = 0.796 and s = 0.485. In this expression MR refers to molar refractivity of substituents, Ea is the Taft steric parameter, 3 is an inductive parameter, RGMR refers to MR of certain parts of ring substituents, and CHG and HB are indicator variables for charged substituents and hydrogen bonding, respectively; r is the correlation coefficient and s is the standard deviation from the regression. The implication of this equation is discussed.

Original languageAmerican English
Pages (from-to)277-288
Number of pages12
JournalJournal of Agricultural and Food Chemistry
Volume29
Issue number2
DOIs
StatePublished - Mar 1981
Externally publishedYes

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