Based on bioactive group splicing, classical bioisosterism, and the rule of alkene insertion, forty-eight aurone, and indanone derivatives were designed and synthesized. They were evaluated for inhibitory activity against C. albicans, E. coli, and S. aureus. Among them, thirty compounds exhibited moderate to excellent antibacterial activity.The maximum circle of inhibition was 18 mm (compounds B15, B16, and E7), and the minimum values of MIC and MBC were respectively 15.625 μM (compounds A5 and D2) and 62.5 μM (compounds A6, A8, and E7).The SAR showed that aurone and indanone derivatives could strongly inhibit the growth of Gram-positive bacteria. The introduction of electron-withdrawing groups or hydroxyl is beneficial to the activity. It was exciting that the 3-phenylallylbenzofuranone and 3-allylindanone skeletons with antimicrobial activity were first reported in this study. Compounds A5 and E7 were selected for molecular docking studies with targets MetRS (PBD: 7WPI) and PBP (PDB: 6C3K) to determine the binding interactions at the active site.On this basis, the physicochemical and pharmacological properties of the compounds were predicted and analyzed. The influence of these properties on antimicrobial activity and their implications for subsequent work were discussed. The ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions showed that most of the compounds had good pharmacokinetic profiles and high safety profiles.

Heng Wu

Haiqing Zhao

Tong Lu

Baoxing Xie

Chao Niu

Haji Akber Aisa

Medicinal Chemistry

AIMS & SCOPEMEDICINAL CHEMISTRY 是一本同行评审期刊，旨在涵盖药物化学和合理药物设计方面的所有最新杰出发展。该杂志发表原创研究、小型评论文章和客座编辑的主题问题，涵盖该领域的最新研究和发展。通过充分利用互联网技术进行稿件投稿和同行评审，文章得以快速发表。药物化学是所有参与药物设计和发现的人的重要期刊。

Medicinal Chemistry is a peer-reviewed journal aimed at covering all the latest outstanding developments in the fields of medicinal chemistry and rational drug design. The journal publishes original research, short review articles, and themed issues edited by guest editors, encompassing the latest research and advancements in the field. By fully utilizing internet technology for manuscript submission and peer review, articles are published rapidly. Medicinal Chemistry is an essential journal for all those involved in drug design and discovery.

《Medicinal Chemistry》是一本经过同行评审的期刊，旨在涵盖药物化学和合理药物设计领域的最新杰出进展。该期刊发表原创研究、小型评论文章以及客座编辑的主题专刊，涉及该领域的最新研究和发展。通过充分利用互联网技术进行稿件提交和同行评审，文章得以快速发表。药物化学是所有参与药物设计和发现的研究人员的重要期刊。

Synthesis and Activity of Aurone and Indanone Derivatives

The SAR showed that aurone and indanone derivatives could strongly inhibit the growth of Gram-positive bacteria, and the influence of these properties on antimicrobial activity and their implications for subsequent work were discussed.

Category	Quartile
医学	4
医学, 药物化学	4

Synthesis and Activity of Aurone and Indanone Derivatives

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Journal Info

Category	Quartile
CHEMISTRY, MEDICINAL	3