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基于对接计算评价合成芳基烯基吡唑酮的α-葡萄糖苷酶抑制潜力。

Evaluation of α-glucosidase inhibiting potentials with docking calculations of synthesized arylidene-pyrazolones.

机构信息

Department of Chemistry, Kinnaird College for Women, Lahore 54000, Pakistan.

Institute of Chemistry, University of the Punjab, Lahore 54590, Pakistan.

出版信息

Bioorg Chem. 2018 Apr;77:507-514. doi: 10.1016/j.bioorg.2018.02.002. Epub 2018 Feb 10.

Abstract

Herein, condensation of aryl(hetaryl)pyrazole-4-carbaldehydes 1(a-c) with substituted pyrazolones 2(a-d) lead to the corresponding arylidene-pyrazolones 3(a-l) which were tested against α-glucosidase enzyme. The synthesized compounds displayed moderate to good activity. Among these, a coumarin derivative 3k exhibited excellent results (IC 2.10 ± 0.004 µM) in comparison to clinical drug acarbose (IC 37.38 ± 0.12 µM). The ligand-protein interactions were identified through docking and stabilizing energy calculations.

摘要

在此,通过缩合芳基(杂芳基)吡唑-4-甲醛 1(a-c)与取代的吡唑酮 2(a-d),得到了相应的芳基亚乙烯基吡唑酮 3(a-l),并对其进行了α-葡萄糖苷酶抑制活性测试。所合成的化合物表现出中等至良好的活性。其中,香豆素衍生物 3k 的抑制活性优于临床药物阿卡波糖(IC 37.38 ± 0.12 µM)(IC 2.10 ± 0.004 µM)。通过对接和稳定能计算确定了配体-蛋白相互作用。

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