Design, in Silico Studies and Biological Evaluation of New Chiral Thiourea and 1,3-Thiazolidine-4,5-dione Derivatives
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2023Author
Evyapan, SametOruç-Emre, Emine Elçin
Sıcak, Yusuf
Karaküçük-İyidoğan, Ayşegül
Öztürk, Mehmet
Yılmaz Tatar, Gizem
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vyapan, Samet, Emine Elçin Oruç‐Emre, Yusuf Sıcak, Ayşegül Karaküçük‐İyidoğan, Gizem Tatar Yılmaz, and Mehmet Öztürk. “Design, in Silico Studies and Biological Evaluation of New Chiral Thiourea and 1,3‐thiazolidine‐4,5‐dione Derivatives”. Chemistry & Biodiversity, 2023. https://doi.org/10.1002/cbdv.202300626.Abstract
In this study, new chiral thiourea and 1,3-thiazolidine-4,5-dione derivatives were synthesized, it was aimed to evaluate the various biological activities and molecular docking of these compounds. Firstly, the new thioureas (1–16) were obtained by reacting 1-naphthylisothiocyanate with different chiral amines. Then, the chiral thioureas were cyclized with oxalyl chloride to obtain 1,3-thiazolidine-4,5-dione derivatives (17–32). All compounds were evaluated with several in vitro antioxidant and enzyme inhibition activities. Compound 30 was the most active compound against AChE, with a value of IC50=8.09±0.58 μM. On the other hand, all compounds were tested in silico absorption, distribution, metabolism, and excretion (ADME) assays to better understand their bioavailability. These physicochemical properties, pharmacokinetics, and drug-likeness of all compounds were calculated using SwissADME. Furthermore, according to molecular docking analyses compound 30 exhibited significant binding affinities for all enzymes. Based on our overall observations, compound 30 could be recommended as a potential lead for the therapuetic of Alzheimer's.