Development of new leader compounds for the treatment of multiple sclerosis

Thesis Type: Postgraduate

Institution Of The Thesis: Recep Tayyip Erdogan University, Fen Bilimleri Enstitüsü, İleri Teknolojiler Ana Bilim Dalı, Turkey

Approval Date: 2022

Thesis Language: Turkish

Student: Birsen HUYLU

Supervisor: Gözde Yalçın Özkat


Within the scope of this thesis, it is aimed to develop a new drug leader compound for the treatment of Multiple Sclerosis through studies carried out in silico. In this direction; pharmacophore analysis was performed with inhibitors of sphingosine-1-phosphate receptor 1 (S1P1) and cyclophilin D (CyPD) target proteins and hypotheses were developed by using PharmaGist web tool. Based on optimal pharmacophore models from PharmaGist, 160 inhibitory ligand molecules were obtained from the ZINCPharmer database. Then, The ADME/Tox (Absorption, Distrubution, Metabolism, Excretion, Toxicology) properties were investigated on in silico environment and the number of ligand was decreased to 14. The binding affinities and binding profiles of 14 ligand molecules with S1P1 and CyPD receptors were determined by means of AutoDock Vina program. ZINC00390492 molecule was selected as a multi-taget drug candidate molecule by the consideration of the whole analysis results. It has been computationally demonstrated that he campound ZINC00390492 can be a new drug lead compound for the Multiple Sclerosis due to its modulatory property on S1P1 and CyPD receptors.