A novel multi-target drug screening strategy directed against key proteins of DAPk family

Syam B. Nair, Shaik M. Fayaz, Golgodu K. Rajanikant

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Screening and identifying multi-target ligands becomes a daunting task when there are very few matching pharmacophoric features among the proteins. Herein, we describe a novel screening strategy to identify multi-target ligands for proteins having varying pharmacophoric features with their ligands. This strategy was adopted to identify multi-target ligands for death-associated protein kinase (DAPk) family. The role of the kinase activity of DAPk in eukaryotic cell apoptosis and the ability of bioavailable DAPk inhibitors to rescue neuronal death after brain injury have made it a drug-discovery target for neurodegenerative disorders. In this work, we employed a novel strategy using the existing computational approaches to design multi-target inhibitors, which can potentially inhibit one or any combination of the three DAPk family members. The strategy employs a combination of merged pharmacophore matching, database screening and molecular docking to reliably identify potential multi-target inhibitors targeted against DAPk protein family.

Original languageEnglish
Pages (from-to)449-457
Number of pages9
JournalCombinatorial Chemistry and High Throughput Screening
Volume16
Issue number6
DOIs
Publication statusPublished - 01-07-2013

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Death-Associated Protein Kinases
Preclinical Drug Evaluations
Screening
Proteins
Ligands
Pharmaceutical Preparations
Chemical Databases
Aptitude
Eukaryotic Cells
Drug Discovery
Protein Kinase Inhibitors
Neurodegenerative Diseases
Brain Injuries
Brain
Phosphotransferases
Apoptosis
Cell death

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Drug Discovery
  • Computer Science Applications

Cite this

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A novel multi-target drug screening strategy directed against key proteins of DAPk family. / Nair, Syam B.; Fayaz, Shaik M.; Rajanikant, Golgodu K.

In: Combinatorial Chemistry and High Throughput Screening, Vol. 16, No. 6, 01.07.2013, p. 449-457.

Research output: Contribution to journalArticle

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