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新的flurbiprofen将oxadiazole衍生物作为潜在的尿酶抑制剂及其分子对接研究

Sajjad Ahmad¹, Momin Khan¹, Aftab Alam²

¹Department of Chemistry, Abdul Wali Khan University Mardan-23200 Pakistan mominkhan@awkum.edu.pk.

|August 31, 2023

概括

从 (S) - 弗卢比烯合成的新型氧沙衍生物显示出强大的尿酶抑制. 十四种化合物表现出卓越的活性,在体外和体内研究中表现优于标准的氨酸.

科学领域:

药用化学医学化学
有机合成有机合成
酶抑制可以抑制酶.

背景情况:

广泛使用的非类固醇抗炎药物 (NSAIDs),如 (S) -flurbiprofen.
尿酶在各种病理状况中起作用.
开发新的尿酶抑制剂具有治疗性的兴趣.

研究的目的:

用 (S) - 比作为起始材料合成新型氧沙衍生物.
为了评估合成的化合物对于它们的体外尿素酶抑制活性.
用in silico方法研究强效抑制剂与尿素酶活性部位的结合相互作用.

主要方法:

通过介导的循环添加合成二十八种氧沙衍生物.
使用HR-ESI-MS,1H-NMR和CHN分析进行结构阐明.
在体外评估尿酶抑制活性和IC50的确定.
在基分子对接研究中,针对尿素酶活性部位.

主要成果:

二十八种新型的氧沙衍生物成功合成和表征.
14种化合物表现出优异的尿素酶抑制活性 (IC50:12±0.9到20±0.5μM),超过了标准的氨酸.
在化分析显示,与氨酸相比,最活跃的化合物具有有利的结合相互作用和较低的对接分数.

结论:

合成的oxadiazole衍生物代表了一个有前途的新类尿酶抑制剂.
该研究强调了修改NSAIDs的潜力,以开发新型治疗剂.
对这些化合物的进一步研究可能会导致与尿酶相关的疾病的新疗法.

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相关概念视频

Enzyme Inhibition

Enzyme Inhibition

Inhibitors are molecules that reduce enzyme activity by binding to the enzyme. In a normally functioning cell, enzymes are regulated by a variety of inhibitors. Drugs and other toxins can also inhibit enzymes. Some inhibitors bind to the enzyme’s active site, while others inhibit enzymatic activity by binding to other sites on the protein structure.