Synthesis, Biological Evaluation, and Docking Studies of N-Substituted Acetamidines as Selective Inhibitors of Inducible Nitric Oxide Synthase

2009 ◽  
Vol 52 (5) ◽  
pp. 1481-1485 ◽  
Author(s):  
Cristina Maccallini ◽  
Antonia Patruno ◽  
Neva Bešker ◽  
Jamila Isabella Alì ◽  
Alessandra Ammazzalorso ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Nitric Oxide Synthase ◽  
Inducible Nitric Oxide Synthase ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Selective Inhibitors ◽  
Oxide Synthase ◽  
Inducible Nitric Oxide

Pharmacophore modeling, 3D-QSAR and molecular docking studies of quinazolines and aminopyridines as selective inhibitors of inducible nitric oxide synthase

2019 ◽  
Vol 18 (01) ◽  
pp. 1950002
Author(s):  
Anshika Mittal ◽  
Ritu Arora ◽  
Rita Kakkar
Keyword(s):  
Nitric Oxide ◽  
Nitric Oxide Synthase ◽  
Inducible Nitric Oxide Synthase ◽  
Pharmacophore Model ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Docking Studies ◽  
Hydrogen Bond Acceptor ◽  
Oxide Synthase ◽  
Inducible Nitric Oxide

Pharmacophore modeling and 3D-Quantitative Structure Activity Relationship (3D-QSAR) studies have been performed on a dataset of thirty-two quinazoline and aminopyridine derivatives to get an insight into the important structural features required for binding to inducible nitric oxide synthase (iNOS). A four-point CPH (Common Pharmacophore Hypothesis), AHPR.29, with a hydrogen bond acceptor, hydrophobic group, positively charged ionizable group and an aromatic ring, has been obtained as the best pharmacophore model. Satisfactory statistical parameters of correlation ([Formula: see text]) and cross-validated ([Formula: see text]) correlation coefficients, 0.9288 and 0.6353, respectively, show high robustness and good predictive ability of our selected model. The contour maps have been developed from this model and the analysis has provided an interpretable explanation of the effect that various features and substituents have on the potency and selectivity of inhibitors towards iNOS. Docking studies have also been performed in order to analyze the interactions between the enzyme and the inhibitors. Our proposed model can thus be further used for screening a large database of compounds and design new iNOS inhibitors.

The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS)

2011 ◽  
Vol 21 (8) ◽  
pp. 2468-2471 ◽  
Author(s):  
David R. Cheshire ◽  
Anders Åberg ◽  
Gunilla M.K. Andersson ◽  
Glen Andrews ◽  
Haydn G. Beaton ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Nitric Oxide Synthase ◽  
Inducible Nitric Oxide Synthase ◽  
Selective Inhibitors ◽  
Oxide Synthase ◽  
Inducible Nitric Oxide
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