基于苯并呋喃噻唑啉酮类似物的合成、体外脲酶抑制活性及分子对接研究。
Synthesis, in vitro urease inhibitory potential and molecular docking study of benzofuran-based-thiazoldinone analogues.
机构信息
Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia.
Department of Chemistry, Hazara University, Mansehra, Khyber Pakhtunkhwa, 21300, Pakistan.
出版信息
Sci Rep. 2020 Jun 30;10(1):10673. doi: 10.1038/s41598-020-67414-7.
In continuation of our work on enzyme inhibition, the benzofuran-based-thiazoldinone analogues (1-14) were synthesized, characterized by HREI-MS, H and CNMR and evaluated for urease inhibition. Compounds 1-14 exhibited a varying degree of urease inhibitory activity with IC values between 1.2 ± 0.01 to 23.50 ± 0.70 µM when compared with standard drug thiourea having IC value 21.40 ± 0.21 µM. Compound 1, 3, 5 and 8 showed significant inhibitory effects with IC values 1.2 ± 0.01, 2.20 ± 0.01, 1.40 ± 0.01 and 2.90 ± 0.01 µM respectively, better than the rest of the series. A structure activity relationship (SAR) of this series has been established based on electronic effects and position of different substituents present on phenyl ring. Molecular docking studies were performed to understand the binding interaction of the compounds.
在我们继续进行酶抑制研究的过程中，合成了基于苯并呋喃的噻唑烷酮类似物（1-14），通过高分辨电子撞击质谱（HREI-MS）、氢谱（H NMR）和碳谱（CNMR）进行了表征，并评估了它们对脲酶的抑制活性。与标准药物硫脲（IC 值为 21.40 ± 0.21 µM）相比，化合物 1-14 表现出不同程度的脲酶抑制活性，IC 值在 1.2 ± 0.01 至 23.50 ± 0.70 µM 之间。化合物 1、3、5 和 8 表现出显著的抑制作用，IC 值分别为 1.2 ± 0.01 µM、2.20 ± 0.01 µM、1.40 ± 0.01 µM 和 2.90 ± 0.01 µM，优于其他系列化合物。根据苯环上不同取代基的电子效应和位置，建立了该系列化合物的构效关系（SAR）。进行了分子对接研究，以了解化合物的结合相互作用。
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