DRUG REPOSITIONING APPROACH FOR THE TREATMENT OF ANKYLOSING SPONDYLITIS

Abstract

Objective: In this study, it was aimed to determine an FDA-approved molecule that inhibits the IL-17 receptor, which is an important target for the prevention of inflammation in Ankylosing Spondylitis (AS), using the drug repositioning approach.Material and Method: Using the Drug-Gene Interaction database, 18 molecules specific to the active HLA-B gene were identified in AS. Then, the 3D structure of IL-17 was obtained from the RSCB database. I) Blind docking II) Computed Atlas of Surface Topography of Proteins web tool was used to determine the binding package. The interaction between the known inhibitor of IL-17, rhodomyrtone, and IL-17, was determined by molecular docking using grid boxes around the determined binding packages. Accordingly, configuration files were prepared with the selected grid box features, and docking was performed for 18 molecules with the AutoDock Vina program.Result and Discussion: The carbamazepine molecule shows the best binding affinity and binding profile with IL-17. It was also revealed that minocycline, sulfasalazine, and thalidomide are tightly packed in the active site. It has been demonstrated that these molecules may be lead molecules for the treatment of AS disease.