Acetylcholinesterase Inhibition Properties and Docking Studies of Compounds Based on 6-Hydrazinyl-1,3,4-Trimethyl-1H-Pyrazolo[3,4-b]Pyridine

S. A. Güngör
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Abstract

New compounds based on 6-hydrazinyl-1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridine (3a and 3b) were synthesized and characterized by FTIR and 1H/13C NMR spectroscopic methods and their in vitro acetylcholinesterase (AChE) inhibition studies were evaluated. Compound 3b (IC50 value 104.4 µM) exhibited stronger AChE inhibitory activity than the reference galantamine compound (IC50 value 139.4 µM). Molecular docking studies were performed to determine the key interactions and possible binding modes between AChE of compounds. The most active one, 3b, showed a binding affinity of -10.28 kcal/mol.
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6-肼基-1,3,4-三甲基- 1h -吡唑啉[3,4-b]吡啶类化合物乙酰胆碱酯酶抑制性能及对接研究
合成了以6-肼基-1,3,4-三甲基-1H-吡唑[3,4-b]吡啶(3a和3b)为基础的新化合物,采用FTIR和1H/13C NMR方法对其进行了表征,并对其体外乙酰胆碱酯酶(AChE)抑制研究进行了评价。化合物3b (IC50值为104.4µM)比对照化合物加兰他明(IC50值为139.4µM)表现出更强的AChE抑制活性。通过分子对接研究确定了化合物间AChE的关键相互作用和可能的结合模式。活性最强的蛋白3b的结合亲和力为-10.28 kcal/mol。
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