In silico identification of novel lead compounds with AT1 receptor antagonist activity: successful application of chemical database screening protocol.

ABSTRACT:

Background

AT1 receptor antagonists are clinically effective drugs for the treatment of hypertension, cardiovascular, and related disorders. In an attempt to identify new AT1 receptor antagonists, a pharmacophore-based virtual screening protocol was applied. The pharmacophore models were generated from 30 training set compounds. The best model was chosen on the basis of squared correlation coefficient of training set and internal test set. The validity of the developed model was also ensured using catScramble validation method and external test set prediction.

Results

The final model highlighted the importance of hydrogen bond acceptor, hydrophobic aliphatic, hydrophobic, and ring aromatic features. The model satisfied all the statistical criteria such as cost function analy

SUBMITTER: Pal M 

PROVIDER: S-EPMC3349973 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature