title: Molecular Dynamic Screening Sesquiterpenoid Pogostemon Herba as Suggested Cyclooxygenase Inhibitor.
abstract: OBJECTIVE
  Virtual molecular dynamic sesquiterpenoid Pogostemon Herba (CID56928117, CID94275, CID107152, and CID519743) have screening as cyclooxygenase (COX-1/COX-2) selective inhibitor.
  
  
  METHODS
  Molecular interaction studies sesquiterpenoid compounds with COX-1 and COX-2 were using the molecular docking tools by Hex 8.0 and interactions were further visualized using by Discovery Studio Client 3.5 software tool and Virtual Molecular Dynamic 1.9.1 software. The binding energy calculation of molecular dynamic interaction was calculated by AMBER12 software.
  
  
  RESULTS
  The analysis of the sesquiterpenoid compounds showed that CID56928117, CID94275, CID107152, and CID519743 have suggested as inhibitor of COX-1 and COX-2.
  
  
  CONCLUSIONS
  Collectively, the scoring binding energy calculation (with PBSA Model Solvent) sesquiterpenoid compounds: CID519743 had suggested as candidate for non-selective inhibitor; CID56928117 and CID94275 had suggested as candidate for a selective COX-1 inhibitor; and CID107152 had suggested as candidate for a selective COX-2 inhibitor.
authors.affiliation: Academic of Pharmacy and Food Analysis. Graduate Life Science School, Ritsumeikan University, Biwako Kutsasu Campus, Shiga Prefecture, Japan.
authors.forename: Sentot Joko
authors.initials: SJ
authors.lastname: Raharjo
authors.affiliation: Academic of Pharmacy and Food Analysis. Graduate Life Science School, Ritsumeikan University, Biwako Kutsasu Campus, Shiga Prefecture, Japan.
authors.forename: Takeshi
authors.initials: T
authors.lastname: Kikuchi
keywords: COX-1/COX-2 inhibitor selective; molecular dynamic screening; scoring binding energy; sesquiterpenoid compounds