10.
Prediction of Angiotensin II AT1 Receptor Antagonists Activity of
2-Alkylbenzimidazoles Bearing a N-Phenyl Pyrrole Moiety as Novel -A
kNNMFA Approach
M.C. Sharma*a, Smita Sharma b
a* School of Pharmacy, Devi Ahilya Vishwavidyalaya,
Indore (M.P) 452001, India
b Department of Chemistry Chodhary Dilip Singh Kanya
Mahavidyalya, Bhind (M.P) - 477001, India
* Correspondence E-mail:
mukeshcsharma@yahoo.com
Abstract:
The present article is an attempt to formulate the
three-dimensional quantitative structure–activity relationship
(3D-QSAR) modeling of 2-alkylbenzimidazoles. Molecular field
analysis was applied for the generation of steric, electrostatic
and hydrophobic descriptors based on aligned structures. Partial
least-squares (PLS) method was applied for QSAR model
development considering training and test set approaches. The
k-Nearest Neighbor Molecular Field Analysis (kNN-MFA), a three
dimensional quantitative structure activity relationship
(3D-QSAR) method has been used in the present case to study the
correlation between the molecular properties and the angiotensin
II receptor activities on a series of 2-alkylbenzimidazoles
derivatives. kNN-MFA calculations for both electrostatic, steric
and hydrophobic field were carried out. Model - S_42, S_288,
E_772, H_734, the template based alignment shows a q2 (cross
validated r2) of 0.8165 with four descriptors. A
non-cross-validated r2 of 0.8197, F values of 48.547 and number
nearest neighbors k of 4 were observed with this model. i.e. all
the values are proved statistically significant and exhibited
good external prediction with r2 pred of 0.768.
Keywords: Ang II, molecular field analysis (MFA); partial
least square (PLS).
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