苯并呋喃类杂化分子的合成:分子对接和对铜绿假单胞菌的抗菌活性

IF 2 3区 化学 Q2 CHEMISTRY, ORGANIC
Carlos J. Cortés-García, Aidme I. Mercado-Madrigal, Viridiana Alejandre-Castañeda, Jose Alberto Patiño-Medina, Verónica Castro-Velázquez, Vicente Rodríguez-González, Martha Isela Ramírez-Díaz, Alejandro Islas-Jácome, Mónica A. Rincón-Guevara, Luis Chacón-García, Victor Meza-Carmen, Erik Díaz-Cervantes
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引用次数: 0

摘要

本文提出了一种快速、高效的方法来合成两个系列的苯并呋喃基杂交多杂环化合物:苯并呋喃-靛红和苯并呋喃-N-酰肼,并对它们对铜绿假单胞菌 PAO1 和 PA14 这两种菌株的抗菌活性进行了体外和硅学评估。测试结果表明,其中六种化合物对高侵染性菌株 PA14 具有活性。针对铜绿假单胞菌 PAO1 的 RNA 聚合酶 sigmaS 蛋白和针对铜绿假单胞菌 PA14 的 PqsE 蛋白进行了对接研究,以进一步了解这些结果。研究人员还计算了一个药理模型,提出了目标分子的潜在结构衍生物,为今后的研究提供了更多启示。最后,通过三步反应合成了包括中间体在内的 40 种新型化合物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Synthesis of Benzofuran-Based Hybrid Molecules: Molecular Docking and Antibacterial Activity Against Pseudomonas aeruginosa

Synthesis of Benzofuran-Based Hybrid Molecules: Molecular Docking and Antibacterial Activity Against Pseudomonas aeruginosa

A rapid and efficient protocol for synthesizing two series of benzofuran-based hybrid polyheterocycles is presented: benzofuran-isatin and benzofuran N-acylhydrazones, and evaluation of their antibacterial activity both in vitro and in silico against two strains of Pseudomonas aeruginosa, PAO1 and PA14 were determined. Six of the tested compounds were shown to be active against the hypervirulent strain PA14. Docking studies were conducted using RNA polymerase sigmaS protein for P. aeruginosa PAO1 and PqsE protein for P. aeruginosa PA14 to provide additional insights into these results. A pharmacophore model was computed to suggest potential structural derivatives on the target molecules, offering further insights for future research. Finally, 40 novel compounds, including intermediates, were synthesized in a three-step reaction.

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来源期刊
Journal of Heterocyclic Chemistry
Journal of Heterocyclic Chemistry 化学-有机化学
CiteScore
5.20
自引率
4.20%
发文量
177
审稿时长
3.9 months
期刊介绍: The Journal of Heterocyclic Chemistry is interested in publishing research on all aspects of heterocyclic chemistry, especially development and application of efficient synthetic methodologies and strategies for the synthesis of various heterocyclic compounds. In addition, Journal of Heterocyclic Chemistry promotes research in other areas that contribute to heterocyclic synthesis/application, such as synthesis design, reaction techniques, flow chemistry and continuous processing, multiphase catalysis, green chemistry, catalyst immobilization and recycling.
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