QSAR of aromatic substances: MAO inhibitory activity of xanthone derivatives

The flip regression procedure that we used earlier for handling the dibenzofuran system has been applied to xanthones. The MAO-A inhibitory activity expressed as IC50 of the xanthones is known to correlate with E-state, molecular connectivity, shape indices and in this contribution it is shown that...

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Veröffentlicht in:	Journal of enzyme inhibition and medicinal chemistry 2007-06, Vol.22 (3), p.277-286
Hauptverfasser:	Deeb, Omar, Alfalah, Sherin, Clare, Brian W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Animals Aromatic Drug Evaluation, Preclinical flip-regression Humans Models, Chemical Monoamine Oxidase Inhibitors - chemistry Monoamine Oxidase Inhibitors - pharmacology orbital nodes QSAR Quantitative Structure-Activity Relationship Software Thermodynamics xanthones Xanthones - chemistry Xanthones - pharmacology
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Zusammenfassung:	The flip regression procedure that we used earlier for handling the dibenzofuran system has been applied to xanthones. The MAO-A inhibitory activity expressed as IC50 of the xanthones is known to correlate with E-state, molecular connectivity, shape indices and in this contribution it is shown that the orientation of nodes in their occupied π orbitals explain a further large portion of the variance in their inhibitory activity.
ISSN:	1475-6366 1475-6374
DOI:	10.1080/14756360601161966