• Investigation of the effect of Ouabain on IBD by molecular docking method
  • Mehrtash Mashayekhi,1,*
    1. Tehran medical sciences, Azad university, Tehran, Iran


  • Introduction: Inflammatory bowel disease (IBD) is one of the inflammatory conditions. There are two forms of IBD: ulcerative colitis and Crohn's disease. UC is a mucosal inflammatory disease involving the rectum and colon. Crohn's disease may occur along any portion of the GI tract. IBD is associated with the activation of nuclear factors such as NF-κB, which may enhance the transcription of pro-inflammatory mediators resulting in diarrhea, abdominal pain, bleeding, and many extraintestinal symptoms. IκBα is named for the nuclear factor of kappa light polypeptide gene enhancer in B-cell inhibitor alpha; one member of a family of cellular proteins that inhibit the NF-κB transcription factor. One compound that can effect IκBα is Ouabain. Ouabain is an aglycone plant-based compound, Strophanthus gratus, utilized as a medication in traditional medicine and as poison. It finds application in treating hypotension and problems in the cardiovascular system. This study will give an overview of the binding affinity between Ouabain and IκBα.
  • Methods: In this research, the IκBα structure was obtained from the UniProt website, and then Obligatory changes, such as deleting ions, and water molecules, and also working on subunit A of IκBα, were performed using Chimera software. The three-dimensional structure of Ouabain was downloaded from the PubChem website. Center; X:-3.9438, Y:47.6025, Z:13.1086, and Dimensions ( Angstrom ); X, Y, Z: 25.0000. Finally, the molecular docking process was conducted using AutoDock Vina in PyRx 0.8 to assess the binding status of Ouabain to IκBα.
  • Results: By using PyRx software. The results are followed. For each model, the data belongs to their binding affinity, RMSD lower bound and RMSD upper bound, respectively: Model #1 : [-7.5, 0.0, 0.0 ] Model #2 : [-7.4, 15.027, 17.272 ] Model #3 : [-7.3, 14.209, 18.313 ] Model #4 : [-7.2, 15.375, 17.539 ] Model #5 : [-7.1, 14.83, 18.932 ]
  • Conclusion: According to the results obtained from the molecular docking of the Ouabain drug and IκBα, it was determined that according to the negative binding energy, the drug could bind well to its receptor and exert its effects, so the Ouabain drug can be a suitable drug to prevent the progress of IBD.
  • Keywords: Ouabain, IκBα, molecular docking, IBD, NF-κB