Gupta_2014_Biomed.Res.Int_2014_291214

Reference

Title : Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening - Gupta_2014_Biomed.Res.Int_2014_291214
Author(s) : Gupta S , Mohan CG
Ref : Biomed Res Int , 2014 :291214 , 2014
Abstract :

In this study, we have employed in silico methodology combining double pharmacophore based screening, molecular docking, and ADME/T filtering to identify dual binding site acetylcholinesterase inhibitors that can preferentially inhibit acetylcholinesterase and simultaneously inhibit the butyrylcholinesterase also but in the lesser extent than acetylcholinesterase. 3D-pharmacophore models of AChE and BCHE enzyme inhibitors have been developed from xanthostigmine derivatives through HypoGen and validated using test set, Fischer's randomization technique. The best acetylcholinesterase and butyrylcholinesterase inhibitors pharmacophore hypotheses Hypo1_A and Hypo1_B, with high correlation coefficient of 0.96 and 0.94, respectively, were used as 3D query for screening the Zinc database. The screened hits were then subjected to the ADME/T and molecular docking study to prioritise the compounds. Finally, 18 compounds were identified as potential leads against AChE enzyme, showing good predicted activities and promising ADME/T properties.

PubMedSearch : Gupta_2014_Biomed.Res.Int_2014_291214
PubMedID: 25050335

Related information

Inhibitor Xanthostigmine

Citations formats

Gupta S, Mohan CG (2014)
Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening
Biomed Res Int 2014 :291214

Gupta S, Mohan CG (2014)
Biomed Res Int 2014 :291214