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A QSAR and molecular modeling study on a series of 3, 4-dihydro-1-isoquinolinamines and thienopyridines acting as nitric oxide synthase inhibitors

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Title A QSAR and molecular modeling study on a series of 3, 4-dihydro-1-isoquinolinamines and thienopyridines acting as nitric oxide synthase inhibitors
 
Creator Kumar, Vijay
Gupta, Satya P
 
Subject Nitric oxide
Nitric oxide synthase
Nitric oxide synthase inhibitors
QSAR study
3,4-Dihyro-1-isoquinolinamine derivatives
Thienopyridine derivatives
 
Description 72-79
A quantitative
structure-activity relationship (QSAR) and molecular modeling study were
performed on a series of
3,4-dihyro-1-isoquinolinamines and
thienopyridines reported by Beaton et al. [Beaton et al. (2001)
Bioorg Med Chem Lett 11, 1023-1026, 1027-1030] as
potent, highly selective inhibitors of two isoforms of nitric oxide synthase
(NOS) — neuronal NOS (nNOS) and endothelial NOS (eNOS), in order to find the
physicochemical properties that governed their activity and the mode of
interaction with the receptors, so that still more potent compounds in the
series could be suggested. A multiple regression analysis revealed that nNOS and eNOS inhibition potency of these compounds could be controlled by
their hydrophobic property and molar refractivity, respectively. Thus, nNOS and eNOS inhibition was indicated to involve the hydrophobic interaction
and steric effects, respectively, suggesting some structural differences of the
two isoforms of NOS. Based on the correlations obtained, some new, more potent
compounds belonging to the series were predicted. These compounds were then
docked into the receptors to see their interactions and find out the docking
scores. The docked structures of two representative compounds, whose
interaction energies with nNOS and eNOS, respectively were found to be the
lowest, were given as an example to exhibit the possible orientation of the
compounds to interact with the receptors.
 
Date 2013-02-23T11:18:07Z
2013-02-23T11:18:07Z
2013-02
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/16057
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher CSIR
 
Source IJBB Vol.50(1) [February 2013]