含吲哚的噻二唑类似物：合成、β-葡萄糖醛酸酶抑制作用及分子对接研究
Indole bearing thiadiazole analogs: synthesis, β-glucuronidase inhibition and molecular docking study.
作者信息
Almandil Noor Barak, Taha Muhammad, Gollapalli Mohammed, Rahim Fazal, Ibrahim Mohamed, Mosaddik Ashik, Anouar El Hassane
机构信息
1Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam, 31441 Saudi Arabia.
3Department of Computer Information Systems, College of Computer Science & Information Technology, Imam Abdulrahman Bin Faisal University, P. O. Box 1982, Dammam, 31441 Saudi Arabia.
出版信息
BMC Chem. 2019 Feb 4;13(1):14. doi: 10.1186/s13065-019-0522-x. eCollection 2019 Dec.
Indole based thiadiazole derivatives (-) have synthesized, characterized by NMR and HREI-MS and evaluated for β-Glucuronidase inhibition. All compounds showed outstanding β-glucuronidase activity with IC values ranging between 0.5 ± 0.08 to 38.9 ± 0.8 µM when compared with standard d-saccharic acid 1,4 lactone (IC value of 48.1 ± 1.2 µM). The compound , a 2,3-dihydroxy analog was found the most potent among the series with IC value 0.5 ± 0.08 µM. Structure activity relationship has been established for all compounds. To confirm the binding interactions of these newly synthesized compounds, molecular docking study have been carried out which reveal that these compounds established stronger hydrogen bonding networks with active site residues.
已合成基于吲哚的噻二唑衍生物（-），通过核磁共振（NMR）和高分辨电子轰击电离质谱（HREI-MS）对其进行表征，并评估其对β-葡萄糖醛酸酶的抑制作用。与标准品d-糖二酸1,4内酯（IC值为48.1±1.2μM）相比，所有化合物均表现出出色的β-葡萄糖醛酸酶活性，IC值在0.5±0.08至38.9±0.8μM之间。化合物，一种2,3-二羟基类似物，在该系列中被发现是最有效的，IC值为0.5±0.08μM。已建立所有化合物的构效关系。为了证实这些新合成化合物的结合相互作用，进行了分子对接研究，结果表明这些化合物与活性位点残基建立了更强的氢键网络。
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