5-hydroxy-2-{[(2-methylpropyl)iminio]methyl}phenolate 的合成、晶体结构、生物学和对接研究。

IF 3.2 4区医学 Q3 CHEMISTRY, MEDICINAL

Future medicinal chemistry Pub Date : 2024-09-11 DOI:10.1080/17568919.2024.2389763

Arjunan Ayyappan,Sebastian Arockiasamy

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引用次数: 0

摘要

背景：希夫碱化合物是一种潜在的药物：希夫碱化合物是一种潜在的药物：通过缩合 2,4-二羟基苯甲醛和异丁胺制备了一种希夫碱化合物，对其结构、热、理化和生物特性进行了表征。酮烯醇同分异构和偶氮金属官能团增强了电子脱位和生物活性。该化合物对大肠杆菌和金黄色葡萄球菌等细菌以及白色念珠菌和热带念珠菌等真菌具有良好的抗菌和抗真菌活性，浓度为 40 μg/ml。对接研究表明，该化合物与大肠杆菌中的 GyrB 蛋白具有中等程度的结合亲和力，结合能为 -4.26 kcal/mol：结论：该化合物具有更强的生物活性，在低至 30 μg/ml 的浓度下就能抑制细胞生长。MFC-7 的 IC50 值为 41.5 μg/ml。

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Synthesis, crystal structure, biological and docking studies of 5-hydroxy-2-{[(2-methylpropyl)iminio]methyl}phenolate.

Background: Schiff base compounds are potential drugs.Results: A Schiff base compound prepared by condensing 2,4-dihydroxy benzaldehyde and isobutylamine was characterized for structure, thermal, physicochemical and biological properties. The keto-enol tautomerism and azomethine functionality enhances electron delocaliZation and biological activity. The compound showed good antibacterial and antifungal activity at 40 μg/ml against bacteria such as Escherichia coli and Staphylococcus aureus and fungi like Candida albicans and Candida tropicalis. The docking study exhibits a moderate binding affinity for the GyrB protein in E. coli with a binding energy of -4.26 kcal/mol.Conclusion: The compound exhibits enhanced biological activity and suppression of cell growth at concentrations as low as 30 μg/ml. The IC50 for MFC-7 was found to be 41.5 μg/ml.

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来源期刊

Future medicinal chemistry CHEMISTRY, MEDICINAL-

CiteScore

5.80

自引率

2.40%

发文量

118

审稿时长

4-8 weeks

期刊介绍： Future Medicinal Chemistry offers a forum for the rapid publication of original research and critical reviews of the latest milestones in the field. Strong emphasis is placed on ensuring that the journal stimulates awareness of issues that are anticipated to play an increasingly central role in influencing the future direction of pharmaceutical chemistry. Where relevant, contributions are also actively encouraged on areas as diverse as biotechnology, enzymology, green chemistry, genomics, immunology, materials science, neglected diseases and orphan drugs, pharmacogenomics, proteomics and toxicology.