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A QSAR study on a series of thiourea derivatives acting as anti-hepatitis C virus agents

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Title A QSAR study on a series of thiourea derivatives acting as anti-hepatitis C virus agents
 
Creator Sharma, Anjana
Gupta, Satya P
Siddiqui, Anees Ahmed
 
Subject QSAR
Thioureas
HCV inhibitors
Anti-hepatitis C virus agents
 
Description 278-283
A quantitative structure-activity
relationship (QSAR) study was performed on a large series of thiourea
derivatives reported by Kang et al. [Bioorg Med Chem Lett (2009), 19, 1950-55
& 6063-68], acting as anti-hepatitis C virus (anti-HCV) agents. The
activity of the compounds was found to be significantly correlated with their
hydrophobic property and three indicator variables I1, I2
and I3, the first two specifying a negative effect of an alkyl and
an aromatic group, respectively on their R-moiety and the third one specifying
a negative effect of their Ar-moiety having a nitrogen-containing heterocyclic
ring. The whole set containing 85 compounds was divided into two subsets: the
training set and the test set containing
61 and 24 compounds, respectively. For the training set, the correlation
coefficient (r) and the square of
cross-validated correlation coefficient (r2cv)
were found to be 0.926 and 0.83, respectively. The correlation obtained
suggested that anti-HCV activity of the compounds would depend on their
hydrophobic property, conformational flexibility and the steric effects of an
alkyl or an aromatic group on the R-moiety. This suggested that the molecules
might have significant hydrophobic interactions with the receptor which might
be aided by their conformational flexibility, but hindered sterically by an
alkyl or an aromatic group on their R-moiety. Using the correlation obtained,
some new compounds having activity higher (>8.0) than the most active
compound in the existing series were predicted.
 
Date 2013-09-01T13:08:35Z
2013-09-01T13:08:35Z
2013-08
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/20875
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.50(4) [August 2013]