• A study of Teriflunomide’s effect on alpha-synuclein(9CK3) by molecular docking method
  • Atena Zandi,1,* Saba Jafari,2
    1. Islamic Azad Medical University of Tehran
    2. Islamic Azad Medical University of Tehran


  • Introduction: Parkinson's disease is a chronic, progressive neurodegenerative disease that affects mobility and muscle control.Over the last 20 years, there has been a sharp increase in both the incidence and frequency of this condition. a-Synuclein is a presynaptic neuronal protein associated neuropathologically and genetically with Parkinson's disease (PD). secreted a-synuclein may have harmful effects on neighboring cells such as causing aggregation, which could lead to the propagation of the disease. More specifically, in Parkinson's disease (PD), neuronal dysfunction and degeneration are linked to α-Syn aggregation. Teriflunomide is the second oral agent approved for MS. It can reduce the activity of proliferating T-lymphocytes and B-lymphocytes which can lead to diminishing the overall inflammatory response. This investigation aims to determine whether Teriflunomide can bind to the alpha-synuclein protein as a ligand
  • Methods: The docking strategy is an analytical descriptive technique and for using this method the 3D structure of alpha-synuclein was downloaded first from the Protein data bank. The necessary modifications were then made using the Chimera software(version 1.17.1), including the removal of solvents, and the evacuation of water molecules The next step was to download the 3D structure of Teriflunomide from the PubChem site. Afterward, teriflunomide was assigned as a ligand, and alpha-synuclein fibrils were assigned as a receptor using Pyrex software (version 8). Both data were selected separately and the docking process started. The data output was checked as an Excel file.
  • Results: According to the docking process, the results were as follows. Ligand Binding Affinity rmsd/ub rmsd/lb finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.8 0 0 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.8 18.54 17.953 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.8 5.09 3.362 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.6 4.658 3.165 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.6 7.953 4.938 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.6 7.4 5.148 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.6 18.527 18.08 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.6 20.429 19.125 finalprp_9CK3_54684141_uff_E=346.81_uff_E=346.48 -6.5 7.607 4.695
  • Conclusion: alpha-synuclein is one of the key proteins in Parkinson’s disease, on which many studies are conducted. As claimed by docking results, we found that there is a probability of binding Teriflunomide to the alpha-synuclein fibril, therefore the clinical trial period of this drug can begin in the field of Parkinson’s disease.
  • Keywords: alpha-synuclein protein, Teriflunomide, Docking method, Parkinson’s disease