Abstract
Objective: In this study, it was aimed to carry out computational studies for the development of new molecules for the inhibition of the cyclophilin D (CypD) receptor, which causes the disability of mitochondrial function in multiple sclerosis (MS) disease. Material and Method: Pharmacophore modeling study was applied via the PharmaGist Web server to the CypD inhibitors detected by the literature search. According to the best pharmacophore models from PharmaGist, 80 molecules were obtained from the ZINCPharmer database, and in silico ADME/Toxicology analysis was applied to these molecules. Then, molecular docking was performed with the ligands that gave the best results as a result of ADME/Tox analyses with the Autodock Vina program. Result and Discussion: ZINC00390492 molecule shows the best binding affinity and binding profile with both CypD, Sphingosine-1-phosphate receptor 1. It has been demonstrated that this molecule may be a lead molecule for the treatment of MS.
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