Publication Type:

Journal Article

Source:

Journal of Molecular Modeling, Volume 16, Number 4, p.629–644 (2010)

URL:

https://doi.org/10.1007/s00894-009-0591-1

Abstract:

A quantitative structure–activity relationship (QSAR) analysis was performed on a data set of 104 molecules showing N-type calcium channel blocking activity. Several types of descriptors, including electrotopological, structural, thermodynamics and ADMET, were used to derive a quantitative relationship between N-type calcium channel blocking activity and structural properties. The genetic algorithm-based genetic function approximation (GFA) method of variable selection was used to generate the 2D-QSAR model. The model was established on a training set of 83 molecules, and validated by a test set of 21 molecules. The model was developed using five information-rich descriptors–-Atype{\_}C{\_}24, Atype{\_}N{\_}68, Rotlbonds, S{\_}sssN, and ADME{\_}Solubility–-playing an important role in determining N-type calcium channel blocking activity. For the best QSAR model (model 4), the statistics were r 2þinspace}=þinspace}0.798; q 2þinspace}=þinspace}0.769; nþinspace}=þinspace}83 for the training set. This model was further validated using the leave-one-out (LOO) cross-validation approach, Fischer statistics (F), Y-randomisation test, and predictions based on the test data set. The resulting descriptors produced by QSAR model 4 were used to identify physico-chemical features relevant to N-type calcium channel blocking activity.

Cite this Research Publication

J. Mungalpara, Pandey, A., Jain, V., and Dr. Gopi Mohan C., “Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers”, Journal of Molecular Modeling, vol. 16, pp. 629–644, 2010.