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12.
Insight into the Structural Requirement D and
L-N-[(1-Benzyl-1H-Imidazol-5-yl)-alkyl]-amino Acids as Angiotensin
II AT1 Antagonists: 2D QSAR Approach
Mukesh C. Sharma*a, Smita Sharma b, D.V. Kohlia
a* Department of Pharmaceutical Sciences Dr.Hari Singh Gaur
University Sagar (M.P) 470003 India
b Department of Chemistry Chodhary Dilip Singh Kanya Mahavidyalya
Bhind (M.P) – 477001, India
*Correspondence author: E-mail:
mukeshcsharma@yahoo.com
Abstract:
Quantitative Structure Activity Relationship studies have been
carried out on a series of 11 compounds D and
L-N-[(1-Benzyl-1H-Imidazol-5-yl)-alkyl]-amino Acids derivatives
to find out the structural requirements of their activity
against Angiotensin II receptor antagonists. Multiple linear
regression analysis was performed to derive QSAR models which
were further evaluated for statistical significance and
predictive power by internal and external validation. The best
QSAR model was selected, having 0.7753 as the coefficient of
determination (r2) was considered using the same
molecules in the test and training sets. The model can explain
88.52 % of the variance in the observed activity values. The
model shows an internal predictive power (q2= 0.6755) of 67% and
predictivity for the external test set (pred_r2 =
0.7348) of about 73 %. The F test values of 29.7116 shows the
overall statistical significance level for 99.99% of the model.
Keywords: Angiotensin II (Ang II), QSAR, VLife MDS.
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