Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents

Pravin Ambure, Supratik Kar, Kunal Roy

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

Abstract

Alzheimer's disease (AD) is turning out to be one of the lethal diseases in older people. Acetylcholinesterase (AChE) is a crucial target in designing of drugs against AD. The present in silico study was carried out to explore natural compounds as potential AChE inhibitors. Virtual screening, via drug-like ADMET filter, best pharmacophore model and molecular docking analyses, has been utilized to identify putative novel AChE inhibitors. The InterBioScreen's Natural Compound (NC) database was first filtered by applying drug-like ADMET properties and then with the pharmacophore-based virtual screening followed by molecular docking analyses. Based on docking score, interaction patterns and calculated activity, the final hits were selected and these consist of coumarin and non-coumarin classes of compounds. Few hits were found to have been already reported for their AChE inhibitory activity in different literatures confirming reliability of our pharmacophore model. The remaining hits are suggested to be potential AChE inhibitors for AD.

Original languageEnglish
Pages (from-to)10-20
Number of pages11
JournalBioSystems
Volume116
Issue number1
DOIs
StatePublished - Feb 2014

Keywords

  • Acetylcholinesterase inhibitor
  • Alzheimer's disease
  • Molecular docking
  • Pharmacophore mapping
  • QSAR
  • Virtual screening

Fingerprint

Dive into the research topics of 'Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents'. Together they form a unique fingerprint.

Cite this