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Research Article
Quantitative
Structure-Activity Relationship Analysis of the
Anticonvulsant Activity of Some Benzylacetamides Based
on Genetic Algorithm-Based Multiple Linear Regression
Amir Najafi*1, Soheil S Ardakani2
and Mehdi Marjani3
1Islamic
Azad University, Hamedan Branch, Young Researchers Club,
2Department of Environment,
Islamic Azad University, Hamedan Branch, Hamedan, Iran,
3Department
of Clinical Sciences, Faculty of Veterinary Medicine,
Karaj Branch, Islamic Azad University,ญญญญญ Karaj,ญ Iran
For correspondence:
E-mail: najafi@iauh.ac.ir
or am.najafi@yahoo.com
Tel: +98-811-4494004; Fax: +98-811-4494143
Received: 10 October
2010 Revised
accepted: 15 May 2011
Tropical
Journal of Pharmaceutical Research, Aug 2011;
10(4): 483-490
http://dx.doi.org/10.4314/tjpr.v10i4.14
Abstract
Purpose:
To develop the quantitative structure-activity
relationship (QSAR) for predicting the anticonvulsant
activity of α-substituted acetamido-N-benzylacetamide
derivatives.
Methods:
AM1 semiempirical quantum chemical calculation method
was used to find the optimum 3D geometry of the studied
molecules. Two types of molecular descriptors, including
the 2D autocorrelation and GETAWAY descriptors, were
used to derive a quantitative relation between
anticonvulsant activity and structural properties. The
relevant molecular descriptors were selected by genetic
algorithm-based multiple linear regression (GA-MLR)
approach.
Results:
The high value of the correlation coefficient, R2
(0.900), indicate that the model was satisfactory.
Conclusion:
The proposed model has good stability, robustness and
predictability when verified by internal and external
validation.
Keywords:
Anticonvulsant, Benzylacetamides, 2D Autocorrelation,
,Quantitative structure-activity relationships, Multiple
linear regression. |
