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Extending the scope of amantadine drug by incorporation of phenolic azo Schiff bases as potent selective inhibitors of carbonic anhydrase II, drug‐likeness and binding analysis
Chemical Biology & Drug Design ( IF 3 ) Pub Date : 2018-06-26 , DOI: 10.1111/cbdd.13335
Pervaiz A. Channar 1 , Aamer Saeed 1 , Danish Shahzad 1 , Fayaz Ali Larik 1 , Mubashir Hassan 2 , Hussain Raza 2 , Qamar Abbas 3 , Sung-Yum Seo 2
Affiliation  

A series of Amantadine‐based azo Schiff base dyes 6a–6e have been synthesized and characterized by 1H NMR and 13C NMR and evaluated for their in vitro carbonic anhydrase II inhibition activity and antioxidant activity. All of the synthesized showed excellent carbonic inhibition. Compound 6b was found to be the most potent derivative in the series, and the IC50 of 6b was found to be 0.0849 ± 0.00245 μm (standard Acetazolamide IC50 = 0.9975 ± 0.049 μm). The binding interactions of the most active analogs were confirmed through molecular docking studies. Docking studies showed 6b is interacting by making two hydrogen bonds w at His93 and Ser1 residues, respectively. All compounds showed a good drug score and followed Lipinski's rule. In summary, our studies have shown that these amantadine‐derived phenolic azo Schiff base derivatives are a new class of carbonic anhydrase II inhibitors.

中文翻译:

通过引入酚醛偶氮席夫碱作为碳酸酐酶II的有效选择性抑制剂,药物相似性和结合分析,扩大金刚烷胺药物的应用范围

已合成了一系列基于金刚烷胺的偶氮席夫碱染料6a-6e,并通过1 H NMR和13 C NMR进行了表征,并评估了它们的体外碳酸酐酶II抑制活性和抗氧化活性。所有合成的化合物均显示出优异的碳抑制作用。化合物6b中被发现是在该系列中最有效的衍生物,以及IC 50图6b被发现是0.0849±0.00245μ(标准乙酰唑胺IC 50  = 0.9975±0.049μ)。通过分子对接研究证实了活性最高的类似物的结合相互作用。对接研究表明6b通过分别在His93和Ser1残基上形成两个氢键w相互作用。所有化合物均显示出良好的药物评分,并遵循Lipinski规则。总之,我们的研究表明,这些金刚烷胺衍生的酚类偶氮席夫碱衍生物是一类新型的碳酸酐酶II抑制剂。
更新日期:2018-06-26
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