Synthesis, Characterization, Antimicrobial Activity, and Molecular Docking Study of Newer Chalcone-based Triazolo Pyrimidine Compounds

IF 1.7 3区化学 Q3 CHEMISTRY, ORGANIC

Current Organic Chemistry Pub Date : 2024-04-02 DOI:10.2174/0113852728298472240305110906

Monik Gohil, Siva Prasad Das, Jeena Jyoti Boruah

引用次数: 0

Abstract

:: In this work, we present the synthesis of a newer series of 15 chalcone-based pyrimidine compounds 4a-o. All the compounds were characterized by elemental analysis, melting point determination, mass, FTIR, and NMR analysis. We have evaluated the antimicrobial activity of these compounds. The compounds showed good inhibition activity towards different bacterial and fungal species such as S. aureus, S. pneumonia, E. coli, P. aeruginosa, Candida albicans, Aspergillus niger, and Alternaria alternata. Compounds 4c, 4h, 4k, and 4g showed comparable activities to those of commercially available drugs. Molecular docking study showed good interaction between each of the compounds and DNA gyrase enzyme. The docking score of the compounds ranges between -8.0 to -8.9 kcal/mol. Further, the ADMET analysis indicated the potential of the compounds as a drug candidate.

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新型查耳酮基三唑并嘧啶化合物的合成、表征、抗菌活性和分子对接研究

::在这项工作中，我们合成了一系列较新的 15 个基于查耳酮的嘧啶化合物 4a-o。我们通过元素分析、熔点测定、质量、傅立叶变换红外光谱和核磁共振分析对所有化合物进行了表征。我们评估了这些化合物的抗菌活性。这些化合物对金黄色葡萄球菌、肺炎双球菌、大肠杆菌、绿脓杆菌、白色念珠菌、黑曲霉和交替孢霉等不同细菌和真菌表现出良好的抑制活性。化合物 4c、4h、4k 和 4g 显示出与市售药物相当的活性。分子对接研究表明，每种化合物与 DNA 回旋酶之间都有良好的相互作用。化合物的对接得分在 -8.0 至 -8.9 kcal/mol 之间。此外，ADMET 分析表明这些化合物具有候选药物的潜力。

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来源期刊

Current Organic Chemistry 化学-有机化学

CiteScore

3.70

自引率

7.70%

发文量

审稿时长

1 months

期刊介绍： Current Organic Chemistry aims to provide in-depth/mini reviews on the current progress in various fields related to organic chemistry including bioorganic chemistry, organo-metallic chemistry, asymmetric synthesis, heterocyclic chemistry, natural product chemistry, catalytic and green chemistry, suitable aspects of medicinal chemistry and polymer chemistry, as well as analytical methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by chosen experts who are internationally known for their eminent research contributions. The Journal also accepts high quality research papers focusing on hot topics, highlights and letters besides thematic issues in these fields. Current Organic Chemistry should prove to be of great interest to organic chemists in academia and industry, who wish to keep abreast with recent developments in key fields of organic chemistry.