Pharmacophore-based virtual screening and density functional theory approach to identifying novel butyrylcholinesterase inhibitors.

ABSTRACT:

Aim

To identify the critical chemical features, with reliable geometric constraints, that contributes to the inhibition of butyrylcholinesterase (BChE) function.

Methods

Ligand-based pharmacophore modeling was used to identify the critical chemical features of BChE inhibitors. The generated pharmacophore model was validated using various techniques, such as Fischer's randomization method, test set, and decoy set. The best pharmacophore model was used as a query in virtual screening to identify novel scaffolds that inhibit BChE. Compounds selected by the best hypothesis in the virtual screening were tested for drug-like properties, and molecular docking study was applied to determine the optimal orientation of the hit compounds in the BChE active site. To find the reactivity

SUBMITTER: Sakkiah S 

PROVIDER: S-EPMC4077067 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature