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A quantitative structure-activity relationship (QSAR) study on a few series of potent, highly selective inhibitors of nitric oxide synthase

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Title A quantitative structure-activity relationship (QSAR) study on a few series of potent, highly selective inhibitors of nitric oxide synthase
 
Creator Bharti, Vishwa Deepak
Gupta, Satya P
Kumar, Harish
 
Subject Nitric oxide
Nitric oxide synthase
Nitric oxide synthase inhibitors
QSAR study
4,5-Dialkylsubstituted 2-imino-1,3-thiazolidine derivatives
4,5-Disubstituted-1,3-oxazolidin-2-imine derivatives
1, 2-Dihydro-4-quinazolinamines
 
Description 29-36
QSAR study was performed on a
series of 1,2-dihydro-4-quinazolinamines,
4,5-dialkylsubstituted-2-imino-1,3-thiazolidine derivatives and
4,5-disubstituted-1,3-oxazolidin-2-imine derivatives studied by Tinker et al. [J Med Chem
(2003), 46, 913-916], Ueda et al. [Bioorg
Med Chem (2004) 12,
4101-4116] and Ueda
et al. [Bioorg Med Chem Lett (2004) 14, 313-316], respectively, as potent, highly selective
inhibitors of inducible nitric oxide synthase (iNOS). The iNOS inhibition activity of the whole series of compounds was
analyzed in relation to the physicochemical and molecular properties of the
compounds. The QSAR analysis revealed that the inhibition potency of the
compounds was controlled by a topological parameter 1v (Kier’s first order valence molecular connectivity
index), density (D), surface tension (St) and length (steric parameter) of a substituent. This suggested that the
drug-receptor interaction predominantly involved the dispersion interaction,
but the bulky molecule would face steric problem because of which the molecule
may not completely fit in active sites of the receptor and thus may not have
the optimum interaction.
 
Date 2014-03-03T17:54:18Z
2014-03-03T17:54:18Z
2014-02
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/27295
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.51(1) [February 2014]