Scientific article
English

Inhibition of monoamine oxidase-B by 5H-indeno[1,2-c]pyridazines: biological activities, quantitative structure-activity relationships (QSARs) and 3D-QSARs

Published inJournal of medicinal chemistry, vol. 38, no. 19, p. 3874-3883
Publication date1995
Abstract

A large series (66 compounds) of indeno[1,2-c]pyridazin-5-ones (IPs) were synthesized and tested on their monoamine oxidase-A (MAO-A) and MAO-B inhibitory activity. All of the tested compounds acted preferentially on MAO-B displaying weak (nonmeasurable IC50 values) to high (submicromolar IC50 values) activities. The most active compound was p-CF3-3-phenyl-IP (IC50 = 90 nM). Multiple linear regression analysis of the substituted 3-phenyl-IPs yielded good statistical results (q2 = 0.74; r2 = 0.86) and showed the importance of lipophilic, electronic, and steric properties of the substituents in determining inhibitory potency. Various comparative molecular field analysis studies were performed with different alignments and including the molecular lipophilicity potential. This led to a model including the steric, electrostatic and lipophilicity fields and having a good predictive value (q2 = 0.75; r2 = 0.93).

Keywords
  • Computer Graphics
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Molecular Conformation
  • Monoamine Oxidase/metabolism
  • Monoamine Oxidase Inhibitors/*chemistry/*pharmacology
  • Pyridazines/chemical synthesis/*chemistry/*pharmacology
  • Spectrum Analysis
  • Structure-Activity Relationship
Affiliation entities Not a UNIGE publication
Citation (ISO format)
KNEUBUHLER, S. et al. Inhibition of monoamine oxidase-B by 5H-indeno[1,2-c]pyridazines: biological activities, quantitative structure-activity relationships (QSARs) and 3D-QSARs. In: Journal of medicinal chemistry, 1995, vol. 38, n° 19, p. 3874–3883. doi: 10.1021/jm00019a018
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Journal ISSN0022-2623
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