A NOVEL QSAR MODEL FOR EVALUATING AND PREDICTING THE INHIBITION ACTIVITY OF H1-RECEPTOR ANTAGONISTS: A SERIES OF THIENOPYRIMIDINE DERIVATIVES
Journal Title: Journal of Drug Delivery and Therapeutics - Year 2012, Vol 2, Issue 1
Abstract
A Quantitative Structure Activity Relationship (QSAR) study has been established using combination of most influencing physiochemical parameters viz. thermodynamic, electronic, geometric & quantum mechanical descriptors, and H1-antihistaminic activity of a series of thienopyrimidines, the novel Histamine H1 receptor antagonists. Genetic function approximation (GFA) technique was used to identify the descriptors that have influence on biological activity. Dipole, AlogP 98, Jurs and LUMO descriptors were found to influence biological activity significantly. Lipophilicity of compounds was found to have a significant role in H1Histaminic inhibition along with other thermodynamic, spatial and electronic descriptors. Positive contribution of Dipole, AlogP 98 descriptors suggests that molecules with lipophilic-electronic substituents are more likely o improve the potency. Developed models were found to be significant and predictive as evidenced from their internal and external cross-validation statistics.
Authors and Affiliations
Meenakshi Singh, Sushil Singh, Mahesh Chhabria
Keywords
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