Uytun_2022_J.Mol.Recognit__e2990

In this study, 15 thiosemicarbazone derivatives were synthesized. Analysis of the obtained compounds were performed by means of (1) H-NMR, (13) C-NMR and HRMS spectroscopic methods. The inhibition effect of the obtained compounds on cholinesterase (ChE) and monoaminoxidase (MAO) enzymes was investigated with in vitro methods. None of the compounds showed significant activity on butyrylcholinesterase (BChE) enzyme. On the other hand, compounds 3b, 3c, 3e, 3k, 3l, 3m, 3n and 3o displayed significant activity on AChE while compounds 3f, 3i, 3k, 3l, 3m, 3n, 3o also showed remarkable effects on MAO-B enzymes. For the selected compounds, docking studies were performed and the enzyme active site and binding modes were determined. It was revealed that the strongest interaction with AChE and MAO-B enzyme active sites was observed with the compound 3k. Another important factor in the treatment of diseases affecting the central nervous system such as Alzheimer's is the ability of the compounds to cross the blood-brain barrier. Additionally, the agents planned for the treatment of these diseases must also pass the blood-brain barrier. Therefore, in silico BBB penetration properties of active compound were investigated. This article is protected by copyright. All rights reserved.