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Titolo:
QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR SUBSTITUTED NALOXONE BENZOYLHYDRAZONES - 4'-SUBSTITUTED NALOXONE BENZOYLHYDRAZONES
Autore:
CHARTON M; CISZEWSKA GR; GINOS J; STANDIFER KM; BROOKS AI; BROWN GP; RYANMORO JP; PASTERNAK GW;
Indirizzi:
PRATT INST,DEPT CHEM BROOKLYN NY 11205 MEM SLOAN KETTERING CANC CTR,COTZIAS LAB NEUROONCOL NEW YORK NY 00000 CORNELL UNIV,COLL MED,DEPT NEUROL NEW YORK NY 00000 CORNELL UNIV,COLL MED,DEPT NEUROSCI & PHAMACOL NEW YORK NY 00000
Titolo Testata:
Quantitative structure-activity relationships
fascicolo: 2, volume: 17, anno: 1998,
pagine: 109 - 121
SICI:
0931-8771(1998)17:2<109:QSFSN>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Keywords:
QSAR; 4'-SUBSTITUTED NALOXONE BENZOYLHYDRAZONES; RECEPTOR SITE; RECEPTOR MOLECULE; SUBSTITUENT BINDING EFFECT; SUBSTITUENT-RECEPTOR INTERACTION; STERIC EFFECTS; SEGMENTAL METHOD; INTERMOLECULAR FORCE MODEL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
10
Recensione:
Indirizzi per estratti:
Citazione:
M. Charton et al., "QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR SUBSTITUTED NALOXONE BENZOYLHYDRAZONES - 4'-SUBSTITUTED NALOXONE BENZOYLHYDRAZONES", Quantitative structure-activity relationships, 17(2), 1998, pp. 109-121

Abstract

Quantitative structure activity relationships (QSAR) were determined for the K-i values measured for the interaction of 4'-substituted naloxone benzoylhydrazones with kappa(1), kappa(3), mu(1), mu(2), and delta receptors. Based on a comparison of the estimated and observed values of K-i for two groups which were not in the data sets used to obtainthe initial QSAR the latter give very satisfactory estimates for all but the delta receptor. The validity of the QSAR are further supportedby a comparison of the observed and calculated orders of K-i values for these two groups. The effects of the 4' substituent on K-i are similar for the mu(1) and mu(2) receptors. No other similarities were observed. The results suggest that substituents of the type CH(2)Z and NHZwhere Z has large values of the localized electrical effect parameter, sigma(1), should exhibit a ratio of K-i(kappa(3)) to K-i(kappa(1)) greater than 30. This is supported by the result for the acetylamino group. For all receptors but delta and possibly kappa(3) the 4' substituent seems to be binding to a hydrophobic region of the molecular framework through Van der Waals interactions. The segmental parameterization seems to be a better choice for the representation of steric effectsthan a monoparametric parameterization. The intermolecular force model is a useful alternative to the Hansch-Fujita model. The QSAR are reliable for all but the delta receptor where the results are very uncertain.

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Documento generato il 04/04/20 alle ore 03:01:07