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Design, Synthesis, Bioactivity Analyses, and Molecular Docking Study of Triazine-Tyrosine Based Derivatives As Drugs Like Fingolimod for Treatment of Multiple Sclerosis Publisher



Asadi P1, 2 ; Khodarahmi G1, 2 ; Rafiee A1 ; Aliomrani M2, 3 ; Hassanzadeh F1
Authors
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Authors Affiliations
  1. 1. Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
  2. 2. Isfahan Pharmaceutical Sciences Research Center, School of Pharmacy and Pharmaceutical Science, Isfahan University of Medical Sciences, Isfahan, Iran
  3. 3. Department of Pharmacology and Toxicology, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Polycyclic Aromatic Compounds Published:2024


Abstract

In this study, different heterocyclic entities consisting of tyrosine amino acid and triazine ring were designed based on the structure of fingolimod, the first oral drug for multiple sclerosis (MS). Interaction of these compounds with S1P1 and S1P3, as two involving targets for fingolimod, was evaluated utilizing molecular docking and then the designed compounds were synthesized and evaluated in the terms of red blood cell and T-lymphocyte depletion in comparison to fingolimod. The 4-aminopyridine substituted derivative (8a) showed low binding energy with the active site of S1P1 (−9.4 kcal/mol) and higher binding energy (−5.87 kcal/mol) with the active site of S1P3. Also, in pharmacological studies, this compound was able to reduce white blood cells better than fingolimod and did not show destructive effects on red blood cells, unlike fingolimod. © 2023 Taylor & Francis Group, LLC.
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