Design,in Silico Studies and Biological Evaluation of New Chiral Thiourea and 1,3-Thiazolidine-4,5-dione Derivatives |
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Authors: | Samet Evyapan Emine Elçin Oruç-Emre Yusuf S?cak Ay?egül Karaküçük-?yido?an Gizem Tatar Y?lmaz Mehmet Öztürk |
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Institution: | 1. Department of Chemistry, Faculty of Art and Sciences, Gaziantep University, Gaziantep, 27410 Türkiye;2. Department of Medicinal and Aromatic Plants, Köyce?iz Vocational School, Mu?la S?tk? Koçman University, Mu?la, 48800 Türkiye;3. Department of Biostatistics and Medical Informatics, Faculty of Medicine, Karadeniz Technical University, Trabzon, 61000 Türkiye;4. Department of Chemistry, Faculty of Sciences, Mu?la S?tk? Koçman University, Mu?la, 48800 Türkiye |
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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. |
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Keywords: | chiral thiourea 1 3-thiazolidine-4 5-dione biological activity molecular docking |
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