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
{"title":"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","authors":"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","doi":"10.1002/jhet.4887","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>A rapid and efficient protocol for synthesizing two series of benzofuran-based hybrid polyheterocycles is presented: benzofuran-isatin and benzofuran <i>N</i>-acylhydrazones, and evaluation of their antibacterial activity both in vitro and in silico against two strains of <i>Pseudomonas aeruginosa</i>, 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 <i>P. aeruginosa</i> PAO1 and PqsE protein for <i>P. aeruginosa</i> 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.</p>\n </div>","PeriodicalId":194,"journal":{"name":"Journal of Heterocyclic Chemistry","volume":"61 11","pages":"1653-1667"},"PeriodicalIF":2.0000,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis of Benzofuran-Based Hybrid Molecules: Molecular Docking and Antibacterial Activity Against Pseudomonas aeruginosa\",\"authors\":\"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\",\"doi\":\"10.1002/jhet.4887\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>A rapid and efficient protocol for synthesizing two series of benzofuran-based hybrid polyheterocycles is presented: benzofuran-isatin and benzofuran <i>N</i>-acylhydrazones, and evaluation of their antibacterial activity both in vitro and in silico against two strains of <i>Pseudomonas aeruginosa</i>, 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 <i>P. aeruginosa</i> PAO1 and PqsE protein for <i>P. aeruginosa</i> 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.</p>\\n </div>\",\"PeriodicalId\":194,\"journal\":{\"name\":\"Journal of Heterocyclic Chemistry\",\"volume\":\"61 11\",\"pages\":\"1653-1667\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2024-09-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Heterocyclic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/jhet.4887\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Heterocyclic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jhet.4887","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
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.
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.