Exploring thiazole based thiosemicarbazide as a potent inhibitor of acetylcholinesterase and butyrylcholinesterase enzyme and their molecular docking studies
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Muhammad Taha
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Leena Sheikh
Abstract
Based on the pharmacological significance of thiazole derivatives, we synthesized hybrid analogs of thiazole containing thiosemicarbazide moiety and screened them for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibition. Most of the examined substances showed preference for BChE over AChE. However, analog 3 was found to be dual inhibitor of both AChE and BChE with IC50 value of 0.15 ± 0.01 for AChE and 0.15 ± 0.01 for BChE when compared with the standard drug donepezil (IC50 = 0.016 ± 0.01 for AChE and 0.30 ± 0.010 for BChE). Analogs 1, 3, 9 and 13 found to be selective inhibitor of BChE having IC50 value ranging from 0.20 ± 0.01 to 0.35 ± 0.01. Molecular docking research conducted to investigate the binding insights into the enzyme. According to the binding mode study, all these inhibitors comfortably accommodated in the active sites of the enzymes BChE.
Acknowledgments
Authors would like to thank Institute for Research and Medical Consultations (IRMC) at Imam Abdulrahman Bin Faisal University (IAU) for the laboratory facilities.
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Research ethics: Not applicable.
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Informed consent: Not applicable.
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Author contributions: Conception: Muhammad Taha, Leena sheik, Bushra Adalat.; Execution: Muhammad Taha, Fazal Rahim, Muhammad Nawaz , Nizam Uddin.; Interpretation: Khalid Mohammad Khan, Syed Adnan Ali shah, Imran, S.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interest: We have no conflict of interest
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Research funding: None declared.
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Data availability: We have provided data as supplementary data.
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Supplementary Material
This article contains supplementary material (https://doi.org/10.1515/pac-2025-0549).
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