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qsar for cholinesterase inhibition by organophosphorus esters and cndo/2 calculations for organophosphorus ester hydrolysisQuantitative structure-activity relationships were derived for acetyl- and butyrylcholinesterase inhibition by various organophosphorus esters. Bimolecular inhibition rate constants correlate well with hydrophobic substituent constants, and with the presence or absence of catonic groups on the inhibitor, but not with steric substituent constants. CNDO/2 calculations were performed on a separate set of organophosphorus esters, RR'P(O)X, where R and R' are alkyl and/or alkoxy groups and X is fluorine, chlorine or a phenoxy group. For each subset with the same X, the CNDO-derived net atomic charge at the central phosphorus atom in the ester correlates well with the alkaline hydrolysis rate constant. For the whole set of esters with different X, two equations were derived that relate either charge and leaving group steric bulk, or orbital energy and bond order to the hydrogen hydrolysis rate constant.
Document ID
19860058693
Document Type
Reprint (Version printed in journal)
Authors
Johnson, H.
(SRI International Corp. Menlo Park, CA, United States)
Kenley, R. A.
(SRI International Corp. Menlo Park, CA, United States)
Rynard, C.
(SRI International Menlo Park, CA, United States)
Golub, M. A.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 12, 2013
Publication Date
January 1, 1985
Publication Information
Publication: Quantitative Structure-Activity Relationship
Volume: 4
ISSN: 0722-3676
Subject Category
CHEMISTRY AND MATERIALS (GENERAL)
Funding Number(s)
CONTRACT_GRANT: DA TASK 82-132
CONTRACT_GRANT: NAS2-11249
Distribution Limits
Public
Copyright
Other