苯并咪唑
化学
立体化学
抑制性突触后电位
氢键
IC50型
蛋白质数据库
戒指(化学)
酶
组合化学
活动站点
生物化学
体外
有机化学
分子
神经科学
生物
作者
Hua Chen,Xu Liu,Guifan Sun,Fengxing Li,Feng Xia,Tongguan Jia,Cheng Luo,Shijie Chen
出处
期刊:Letters in Drug Design & Discovery
[Bentham Science]
日期:2023-08-22
卷期号:20
标识
DOI:10.2174/1570180820666230822141514
摘要
Background: β-Glucosidase has a variety of biological functions. A structural model for a potential β-glucosidase inhibitor has been proposed in the previous studies. Objective: A series f new diaryl derivatives linked through benzimidazole have been randomly and rationally designed, synthesized, and evaluated for their inhibitory activities against β-glucosidase (almond). The proposed structural model provides a new strategy for the design of potent β-glucosidase inhibitors. Methods: According to the model, a series of benzimidazole derivatives were designed and synthesized, and their inhibitory activity, Ki value, inhibitory type, and binding mode analysis (PDB ID: 2J7C) on β-glucosidase (almond) were evaluated. Results: Two compounds 7b and 7d were the best inhibitors with IC50 values of 7.86 M and 3.52 μM, respectively. Their Ki values were calculated to be 9.91 μM and 5.81 μM, respectively. Conclusion: The SAR analysis suggested that such benzimidazole derivatives might bind to the active site of β-glucosidase mainly through hydrogen bonds on o-trihydroxyphenol; the additional phenyl ring on the other side towards the solvent-exposed region played a very important role in improving their inhibitory activity against β-glucosidase
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