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靶向大肠杆菌WrbA的仿生化合物作为生物膜调节剂：计算机辅助设计、合成及生物学评价

Nature-Inspired Compounds Targeting Escherichia coli WrbA as Biofilm-Modulating Agents: Computational Design, Synthesis, and Biological Evaluation.

作者信息

Mori Matteo, Fassi Enrico Mario Alessandro, Villa Federica, Milano Erica Ginevra, Forlani Fabio, Cappitelli Francesca, Ratti Alessandro, Meneghetti Fiorella, Roda Gabriella, Grazioso Giovanni, Villa Stefania

机构信息

Department of Pharmaceutical Sciences, University of Milan, Milano, Italy.

Department of Food, Environmental and Nutritional Sciences, University of Milan, Milano, Italy.

出版信息

Arch Pharm (Weinheim). 2025 Jul;358(7):e70049. doi: 10.1002/ardp.70049.

DOI:10.1002/ardp.70049
PMID:40643025
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12247152/
Abstract

Biofilms pose significant challenges in multiple settings due to their resistance to conventional treatments. In this study, we designed and synthesized a novel class of nature-inspired 5,7-dihydroxy-2,2-dimethylchroman-4-one derivatives as binders of WrbA, a potential target for biofilm modulation. Using a structure-based computational approach, a small library of analogs with varied amide moieties was developed and synthesized. The evaluation of their binding affinity to WrbA demonstrated good-to-excellent K values, as confirmed by microscale thermophoresis (MST). Antibiofilm assays against Escherichia coli and Staphylococcus aureus revealed different modulating effects on biofilm formation, conceivably linked to ROS production. These findings emphasize the importance of ROS levels in biofilm, as well as the pivotal role of WrbA as a target in its regulation.

摘要

由于生物膜对传统治疗具有抗性，因此在多种环境中都构成了重大挑战。在本研究中，我们设计并合成了一类新型的受自然启发的5,7-二羟基-2,2-二甲基苯并二氢吡喃-4-酮衍生物，作为WrbA的结合剂，WrbA是生物膜调节的一个潜在靶点。使用基于结构的计算方法，开发并合成了一个具有不同酰胺部分的类似物小型文库。通过微量热泳（MST）证实，对它们与WrbA的结合亲和力评估显示出良好至优异的K值。针对大肠杆菌和金黄色葡萄球菌的抗生物膜试验揭示了对生物膜形成的不同调节作用，这可能与活性氧（ROS）的产生有关。这些发现强调了生物膜中ROS水平的重要性，以及WrbA作为其调节靶点的关键作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/3ddea4cdcbee/ARDP-358-e70049-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/7cf50b5cb0b3/ARDP-358-e70049-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/dd4cbc48a813/ARDP-358-e70049-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/ea8fd38385df/ARDP-358-e70049-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/8bd2e56146d2/ARDP-358-e70049-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/9c40b3f066a1/ARDP-358-e70049-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/629e42ed887b/ARDP-358-e70049-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/7e7b1d6dd99c/ARDP-358-e70049-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/09c4b8b4e668/ARDP-358-e70049-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/3ddea4cdcbee/ARDP-358-e70049-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/7cf50b5cb0b3/ARDP-358-e70049-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/dd4cbc48a813/ARDP-358-e70049-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/ea8fd38385df/ARDP-358-e70049-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/8bd2e56146d2/ARDP-358-e70049-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/9c40b3f066a1/ARDP-358-e70049-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/629e42ed887b/ARDP-358-e70049-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/7e7b1d6dd99c/ARDP-358-e70049-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/09c4b8b4e668/ARDP-358-e70049-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/28d9/12247152/3ddea4cdcbee/ARDP-358-e70049-g004.jpg

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本文引用的文献

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ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support.ADMETlab 3.0：一个更新的全面在线 ADMET 预测平台，具有更广泛的覆盖范围、更高的性能、API 功能和决策支持。
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Unlocking the Antibiofilm Potential of Natural Compounds by Targeting the NADH:quinone Oxidoreductase WrbA.通过靶向NADH：醌氧化还原酶WrbA释放天然化合物的抗生物膜潜力。
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Antimicrobial Resistance (AMR).抗微生物药物耐药性（AMR）。
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