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A comparative 2D QSAR study on <span style="mso-ansi-language:EN;mso-bidi-font-weight:bold" lang="EN">a series of hydroxamic acid-based <span style="mso-bidi-font-weight:bold" lang="EN-US">histone deacetylase<span style="mso-ansi-language:EN;mso-bidi-font-weight: bold" lang="EN"> inhibitors <i style="mso-bidi-font-style: normal">vis-à-vis</i> comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) </span></span></span>

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Title A comparative 2D QSAR study on a series of hydroxamic acid-based histone deacetylase inhibitors vis-à-vis comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)
 
Creator Bajpai, Anubha
Agarwal, Neeraj
Gupta, Satya P
 
Subject Indole amide analogues
Histone deacetylase inhibitors
Quantitative structure-activity relationship
Comparative molecular field analysis
Comparative molecular similarity indices analysis
 
Description 244-252
A quantitative structure-activity
relationship (QSAR) study was performed on a series of indole amide analogues
reported by Dai et al. [Bioorg Med
Chem Lett (2003), 13, 1897-1901] to act as histone
deacetylase (HDAC) inhibitors. The multiple regression analysis (MRA) revealed
a model showing the significant dependence of the activity on molar
refractivity (MR) and global topological charge index (GTCI) of the compounds,
suggesting that inhibition of the HDAC by this series of compounds might
involve the dispersion interaction with the receptor, where charge transfer
between pairs of atoms might greatly help to polarize the molecule. The MRA
results were then compared with those obtained by Guo et al. [Bioorg Med Chem (2005), 13, 5424-5434]
by comparative
molecular field analysis (CoMFA) and comparative molecular similarity indices
analysis (CoMSIA). It was found that MRA gave as good results and had as good
predictive ability as CoMFA and CoMSIA. Besides, MRA was also able to throw the
light on the physicochemical properties of the molecules that were involved in
drug-receptor interactions, while CoMFA and CoMSIA could not. The dispersion
interaction between the molecule and the active site of the receptor is
suggested to be the main interaction.
 
Date 2014-07-14T05:58:39Z
2014-07-14T05:58:39Z
2014-06
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/29091
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.51(3) [June 2014]