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

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 anti-inflammatory 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.