Identification of novel HIV 1--protease inhibitors: application of ligand and structure based pharmacophore mapping and virtual screening.

ABSTRACT: A combined ligand and structure-based drug design approach provides a synergistic advantage over either methods performed individually. Present work bestows a good assembly of ligand and structure-based pharmacophore generation concept. Ligand-oriented study was accomplished by employing the HypoGen module of Catalyst in which we have translated the experimental findings into 3-D pharmacophore models by identifying key features (four point pharmacophore) necessary for interaction of the inhibitors with the active site of HIV-1 protease enzyme using a training set of 33 compounds belonging to the cyclic cyanoguanidines and cyclic urea derivatives. The most predictive pharmacophore model (hypothesis 1), consisting of four features, namely, two hydrogen bond acceptors and two hydrophobic, sho

SUBMITTER: Yadav D 

PROVIDER: S-EPMC3493599 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature