硝酸铀催化的吡喃衍生物的超声辅助合成及其与糖原合成酶激酶-3 Beta 受体的分子对接研究

IF 1.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
K. Venkatesan, T. Srinivasa Rao, V. Sridhar, J. Yacobe, T. V. V. Satyanarayana, M. Pasupathi
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引用次数: 0

摘要

目的:绿色化学和药物化学的共同目标是使用常见的材料创建易于使用,具有成本效益的催化系统。以环烷酮为原料,采用一锅化学反应合成4h -吡喃衍生物,在常规条件下用丙二腈取代乙醛,并以六水硝酸铀酰为催化剂,采用超声波法合成了产率较高的吡喃衍生物(IVa-IVj)。方法:这种环保方法的主要优点是效率高,无溶剂或低溶剂反应条件,易于操作,利用现成的催化剂。在进一步研究最活性框架与α-葡萄糖苷酶活性位点的接触结合方式后,对α-葡萄糖苷酶的活性腔进行对接分析。结果和讨论:通过对数据的解释,我们发现支架(IVa)和(IVc)是α-葡萄糖苷酶最有效的抑制剂,它们与α-葡萄糖苷酶的活性区具有良好的结合接触。结论:本文提出了一种简单、绿色的吡喃衍生物的合成方法,分子对接实验表明,这些化合物与糖原合成酶激酶-3 β受体的蛋白结合位点紧密结合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Ultrasound Assisted Synthesis of Pyran Derivatives Catalysed by Uranyl Nitrate and Their Molecular Docking Against Glycogen Synthase Kinase-3 Beta Receptor

Ultrasound Assisted Synthesis of Pyran Derivatives Catalysed by Uranyl Nitrate and Their Molecular Docking Against Glycogen Synthase Kinase-3 Beta Receptor

Objective: Green and medicinal chemistry share the common objective of creating easy-to-use, cost-effective catalytic systems using commonly available materials. To synthesize 4H-pyrans derivatives by one-pot chemical reaction of cycloalkanones, substituted aldehyde with malononitrile at conventional, and ultrasonic method using uranyl nitrate hexahydrate acting as a catalyst were produced pyrans derivatives (IVa–IVj) in good to high yields. Methods: The main benefits of this eco-friendly approach are its high efficiency, solvent-free or low solvent reaction conditions, ease of operation, and utilization of readily available catalysts. After conducting additional research on the binding manner of the contacts between the most active frameworks and the α-glucosidase active sites, docking analysis was carried out to investigate the α-glucosidase enzyme’s active cavity. Results and Discussion: Upon interpreting the data, it became evident that scaffolds (IVa) and (IVc) were the most effective inhibitors of α-glucosidase, exhibiting excellent binding contacts with the enzyme’s active region. Conclusions: We propose a simple and green synthetic methodology for the synthesis of pyran derivatives and the molecular docking experiments showed that these compounds are strongly bound to the protein-binding sites of glycogen synthase kinase-3 beta receptor.

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来源期刊
Russian Journal of Bioorganic Chemistry
Russian Journal of Bioorganic Chemistry 生物-生化与分子生物学
CiteScore
1.80
自引率
10.00%
发文量
118
审稿时长
3 months
期刊介绍: Russian Journal of Bioorganic Chemistry publishes reviews and original experimental and theoretical studies on the structure, function, structure–activity relationships, and synthesis of biopolymers, such as proteins, nucleic acids, polysaccharides, mixed biopolymers, and their complexes, and low-molecular-weight biologically active compounds (peptides, sugars, lipids, antibiotics, etc.). The journal also covers selected aspects of neuro- and immunochemistry, biotechnology, and ecology.
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