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Singh, A. QSAR for the organophosphate-induced inhibition and ‘aging’ of the enzyme neuropathy target esterase (NTE). SAR QSAR Environ. Res. 2001, 12, 275-295.

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Singh, A. QSAR for the organophosphate-induced inhibition and ‘aging’ of the enzyme neuropathy target esterase (NTE). SAR QSAR Environ. Res. 2001, 12, 275-295.

QDB archive DOI: 10.15152/QDB.154   DOWNLOAD

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Property ratioI50NTE_I50AChE: Ratio of (log10I50NTE/log10I50AChE)

Eq.6: Inhibition of NTE and AChE by organophosphates

Regression model (regression)

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Name Type n

R2

σ

Training set training 11 0.747 0.853

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When using this QDB archive, please cite (see details) it together with the original article:

  • Garcia-Sosa, A. T. Data for: QSAR for the organophosphate-induced inhibition and ‘aging’ of the enzyme neuropathy target esterase (NTE). QsarDB repository, QDB.154. 2015. http://dx.doi.org/10.15152/QDB.154

  • Singh, A. QSAR for the organophosphate-induced inhibition and ‘aging’ of the enzyme neuropathy target esterase (NTE). SAR QSAR Environ. Res. 2001, 12, 275-295. http://dx.doi.org/10.1080/10629360108032917

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dc.date.accessioned 2015-04-28T11:06:12Z
dc.date.available 2015-04-28T11:06:12Z
dc.date.issued 2015-04-28 *
dc.identifier.uri http://hdl.handle.net/10967/154
dc.identifier.uri http://dx.doi.org/10.15152/QDB.154
dc.description.abstract QSAR was devised for the neuropathy potency of various organophosphate (OP) compounds. The neuropathy-target-esterase (NTE) inhibition data were either obtained from the literature for a number of OP compounds or were determined experimentally for methamidophos, acephate, coumaphos and EPN. Aging Index that deter-mined whether or not an OP would age NTE, correlated with molecular depth (MD) and the index density* dipole-moment (density* Q) (Eq. (1)). The t(1/2) values that represented the time (min) during which 50% of the OP-inhibited brain NTE undergoes 'aging'. correlated with the topological indices Dif(3) and 1/Dif(4) (Eq. (2)). Log(10)I(50) for AChE that determined the OP concentration causing 50% inhibition in AChE activity, correlated with E-BOND and Charge(-1) (Eq. (3)). Log(10)I(50) for NTE correlated with 1/HS2 and H-Bonding (Eq. (4)). The (Log(10)I(50)NTE)/(Log(10)I(50)AChE) ratio that determined an OPs neuropathy potential relative to its cholinergic toxicity potential, correlated with log P and Log(10)Polarity (Eq. (6)). Equation (3) accurately predicted AChE inhibition by methamidophos, coumaphos and EPN. but not by acephate, Equations (1), (2), (4)-(6), accurately predicted their respective biological indices, Therefore, it is proposed that the QSAR models developed in this study may accurately predict the neuropathy potential of OP compounds. The only exception is Eq. (3) that did not accurately predict the acephate-induced inhibition of AChE, possibly because acephate and other ON inhibit the enzyme by distinct mechanisms.
dc.publisher Alfonso T. Garcia-Sosa
dc.rights Attribution-ShareAlike 4.0 International
dc.rights.uri http://creativecommons.org/licenses/by-sa/4.0/
dc.title Singh, A. QSAR for the organophosphate-induced inhibition and ‘aging’ of the enzyme neuropathy target esterase (NTE). SAR QSAR Environ. Res. 2001, 12, 275-295.
qdb.property.endpoint 4. Human health effects 4.19. Neurotoxicity en_US
qdb.property.species Homo sapiens (Human) en_US
qdb.descriptor.application Chem3D en_US
qdb.prediction.application Molecular Analysis Pro en_US
bibtex.entry article en_US
bibtex.entry.author Singh, A.
bibtex.entry.doi 10.1080/10629360108032917 en_US
bibtex.entry.journal SAR QSAR Environ. Res. en_US
bibtex.entry.number 3 en_US
bibtex.entry.pages 275-295 en_US
bibtex.entry.title QSAR for the organophosphate-induced inhibition and ‘aging’ of the enzyme neuropathy target esterase (NTE) en_US
bibtex.entry.type Article
bibtex.entry.volume 12 en_US
bibtex.entry.year 2001
qdb.model.type Regression model (regression) en_US


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