Identification of dual target anti-inflammatory inhibitors using merged structure-based pharmacophore modelling and docking approach

Manikandan Selvaraj, Muhd Hanis Md Idris, Siti Norhidayu Mohd Amin, Mohd Zaki Salleh, Teh Lay Kek

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Merged structure-based pharmacophore modelling followed by 3D database search and molecular docking were the sequential protocol applied in order to identify selective novel COX-2 and PDE4D as dual target antiinflammatory inhibitors. Utilisation of the key interaction features of crystal structures of COX-2 (pdb: 1CX2) and PDE4D (pdb: N0YN) was exploited as critical component in the selection of dual target inhibitors. Through this approach, nine chalcone and flavones scaffold-like compounds were selected as putative dual target anti-inflammatory inhibitors from Asinex database. In general, understanding such approach could provide valuable insights into discovery of novel anti-inflammatory inhibitors as therapeutic agents.

Original languageEnglish
Pages (from-to)183-191
Number of pages9
JournalInternational Journal of Computational Biology and Drug Design
Issue number3
Publication statusPublished - 2018
Externally publishedYes


  • Anti-inflammatory inhibitors
  • COX
  • Cyclooxygenase
  • Docking
  • Dual target
  • Merged pharmacophore model
  • PDE
  • Phosphodiesterase

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