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11.
Modeling of Styrylquinoline Derivatives as HIV-1 Integrase
Inhibitors Using a Set of Topological Parameters coupled with
Multiple Linear Regression Analysis (MLR)
Rajneesh Kumar1, Venkateshwar2*
& Madhu Gupta1
1QSAR Laboratory, M.H.H. P.G. College, Ghaziabad, India
2Ideal Institute of Technology, Ghaziabad (U.P.), India *Email
for correspondence:
v.vkt3@rediffmail.com
Abstract:
In spite of significant advancement in anti HIV-1 therapy, the
current existing drugs suffer from number of side effects
including drug resistance. Styrylquinoline derivatives have been
used for their inhibitory activity. In order to understand the
pharmacophore requirements of the styrylquinoline derivatives
and to design the inhibitors with increased effectiveness, a
quantitative structure activity relationships (QSAR) was studied
using physiochemical, topological l and connectivity indices.
Using the above mentioned descriptors, multiple linear
regression analysis (MLR), was employed to build a QSAR model.
The entire data set was divided in to training and test set, and
the model based on training set was deployed to test set to
ensure the effectiveness of the model. Further, the model
developed was cross validated using various statistical
parameters like: PRESS, SSY and R2CV. The results
highlights the effectivness of MLR analysis for modeling of
styrylquinoline derivatives.
Keywords: Styrylquinoline derivatives, MLR, connectivity
indices, cross validation.
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