Record Details

3D-QSAR of histone deacetylase inhibitors as anticancer agents by genetic function approximation

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title 3D-QSAR of histone deacetylase inhibitors as anticancer agents by genetic function approximation
 
Creator Wagh, Nilesh K
Deokar, Hemantkumar S
Juvale, Dhanshri C
Kadam, Shivajirao S
Kulkarni, Vithal M
 
Subject 3D-QSAR
Genetic function approximation
Anticancer agents
Histone deacetylases
Hydroxamic acid analogues
Physico-chemical descriptors
 
Description 360-371
Histone deacetylases
(HDACs) playa critical role in gene transcription and are implicated in cancer
therapy and other diseases. Inhibitors of HDACs induce cell differentiation and
suppress cell proliferation in the tumor cells. Although many

such inhibitors have
been designed and synthesized, but selective inhibitors for HDAC isoforms are
lacking. Various hydroxamic acid analogues have been reported as HDAC inhibitors.
Here, we report a three-dimensional quantitative structure-activity
relationship (3D-QSAR) study performed using genetic function approximation
(GFA) for this class of molecules. QSAR models were generated using a training
set of 39 molecules and the predictive ability of final model was

assessed using a test
set of 17 molecules. The internal consistency of the final QSAR model was 0.712
and showed good external predictivity of 0.585. The results of the present QSAR
study indicated that molecular shape analysis (MSA), thermodynamic and
structural descriptors are important for inhibition of HDACs.
 
Date 2015-01-16T10:43:59Z
2015-01-16T10:43:59Z
2006-12
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/30375
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.43(6) [December 2006]