• Lutfi Chabib Faculty of Pharmacy, Gadjah Mada University, Yogyakarta 55281, Indonesia
  • Rizki Awaluddin Department of Pharmacy, Islamic University of Indonesia, Yogyakarta 55584, Indonesia
  • Zullies Ikawati Faculty of Pharmacy, Gadjah Mada University, Yogyakarta 55281, Indonesia
  • Ronny Martien Faculty of Pharmacy, Gadjah Mada University, Yogyakarta 55281, Indonesia
  • Hilda Ismail 3Curcumin Research Centre, Gadjah Mada University, Yogyakarta 55281, Indonesia


Objective: The objective of this research was to examine the activity and cytokine inhibitory mechanism of curcumin analog compound against multiple protein targets in a patient with rheumatoid arthritis (RA) and identify the absorption, distribution, metabolism, excretion and toxicity (ADME-toxicity).

Methods: Identification was carried out by in silico through pharmacophore modelling using Ligand Scout, molecular docking using iGemDock in various protein (tumor necrosis factor alpha (TNF-α), interleukin-1β (IL-1β), transcription factors, signalling kinase, and cyclooxygenase enzyme) and identification of ADME-toxicity based on the physicochemical properties of the compound to simulate, predict and analyze interaction between protein and compound.

Results: The obtained results indicated that gamavuton (GVT-0) and penta-gamavuton (PGV) possessed high bioavailability with lower toxicity than curcumin. However, GVT-0, a curcumin analog, possessed high and specific inhibitory activity on tumor necrosis factor-α converting enzyme (TACE) and interleukin converting enzyme (ICE)/Caspase-1.

Conclusion: GVT-0 as a curcumin derivate possessed the best inhibitory activity against TNF-α converting enzyme and IL-1β converting enzyme which are the main route of inflammatory mediators in rheumatoid arthritis. In addition, GVT-0 influences less in metabolism of CYP450 enzymes, and has low toxicity.

Keywords: Molecular docking, Gamavuton (GVT-0), Rheumatoid arthritis, Nil, Nil


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How to Cite
Chabib, L., R. Awaluddin, Z. Ikawati, R. Martien, and H. Ismail. “MOLECULAR DOCKING, PHARMACOPHORE MODELLING, AND ADME-TOXICITY PREDICTION OF CURCUMIN ANALOG COMPOUNDS AS INFLAMMATORY INHIBITOR ON RHEUMATOID ARTHRITIS”. International Journal of Pharmacy and Pharmaceutical Sciences, Vol. 9, no. 9, Sept. 2017, pp. 16-21, doi:10.22159/ijpps.2017v9i9.20450.
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