封面专题：利用分子建模探索分枝杆菌氧化磷酸化抑制剂的化学空间（ChemMedChem 22/2024）

IF 3.6 4区医学 Q2 CHEMISTRY, MEDICINAL

ChemMedChem Pub Date : 2024-11-21 DOI:10.1002/cmdc.202482202

Islam K. Matar, Zhongmin Dong, Chérif F. Matta

{"title":"封面专题：利用分子建模探索分枝杆菌氧化磷酸化抑制剂的化学空间（ChemMedChem 22/2024）","authors":"Islam K. Matar, Zhongmin Dong, Chérif F. Matta","doi":"10.1002/cmdc.202482202","DOIUrl":null,"url":null,"abstract":"<p>The Cover Feature focuses on the role of molecular modeling in designing new therapeutic agents (inhibitors) for tuberculosis, Hansen's disease, and nontuberculous mycobacterial (NTM) pulmonary disease by facilitating the targeting of the mycobacterial oxidative phosphorylation (OXPHOS) pathway and ATP synthase. The designed inhibitors are specific in disrupting bacterial energy production by exploiting structural differences between the mycobacterial and human isoforms of the OXPHOS enzymes as revealed by molecular modeling. More information can be found in article 10.1002/cmdc.202400303 by Chérif F. Matta and co-workers.<figure>\n <div><picture>\n <source></source></picture><p></p>\n </div>\n </figure>\n </p>","PeriodicalId":147,"journal":{"name":"ChemMedChem","volume":"19 22","pages":""},"PeriodicalIF":3.6000,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmdc.202482202","citationCount":"0","resultStr":"{\"title\":\"Cover Feature: Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors Using Molecular Modeling (ChemMedChem 22/2024)\",\"authors\":\"Islam K. Matar, Zhongmin Dong, Chérif F. Matta\",\"doi\":\"10.1002/cmdc.202482202\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The Cover Feature focuses on the role of molecular modeling in designing new therapeutic agents (inhibitors) for tuberculosis, Hansen's disease, and nontuberculous mycobacterial (NTM) pulmonary disease by facilitating the targeting of the mycobacterial oxidative phosphorylation (OXPHOS) pathway and ATP synthase. The designed inhibitors are specific in disrupting bacterial energy production by exploiting structural differences between the mycobacterial and human isoforms of the OXPHOS enzymes as revealed by molecular modeling. More information can be found in article 10.1002/cmdc.202400303 by Chérif F. Matta and co-workers.<figure>\\n <div><picture>\\n <source></source></picture><p></p>\\n </div>\\n </figure>\\n </p>\",\"PeriodicalId\":147,\"journal\":{\"name\":\"ChemMedChem\",\"volume\":\"19 22\",\"pages\":\"\"},\"PeriodicalIF\":3.6000,\"publicationDate\":\"2024-11-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmdc.202482202\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ChemMedChem\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/cmdc.202482202\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ChemMedChem","FirstCategoryId":"3","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/cmdc.202482202","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}

引用次数: 0

摘要

封面专题聚焦分子建模在设计治疗结核病、汉森氏病和非结核分枝杆菌（NTM）肺病的新药（抑制剂）方面的作用，方法是促进针对分枝杆菌氧化磷酸化（OXPHOS）途径和 ATP 合酶的研究。通过分子建模揭示的分枝杆菌和人类 OXPHOS 酶同工酶的结构差异，所设计的抑制剂在破坏细菌能量产生方面具有特异性。更多信息见 Chérif F. Matta 及其合作者撰写的文章 10.1002/cmdc.202400303。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Cover Feature: Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors Using Molecular Modeling (ChemMedChem 22/2024)

查看原文本刊更多论文

Cover Feature: Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors Using Molecular Modeling (ChemMedChem 22/2024)

The Cover Feature focuses on the role of molecular modeling in designing new therapeutic agents (inhibitors) for tuberculosis, Hansen's disease, and nontuberculous mycobacterial (NTM) pulmonary disease by facilitating the targeting of the mycobacterial oxidative phosphorylation (OXPHOS) pathway and ATP synthase. The designed inhibitors are specific in disrupting bacterial energy production by exploiting structural differences between the mycobacterial and human isoforms of the OXPHOS enzymes as revealed by molecular modeling. More information can be found in article 10.1002/cmdc.202400303 by Chérif F. Matta and co-workers.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

ChemMedChem 医学-药学

CiteScore

6.70

自引率

2.90%

发文量

280

审稿时长

1 months

期刊介绍： Quality research. Outstanding publications. With an impact factor of 3.124 (2019), ChemMedChem is a top journal for research at the interface of chemistry, biology and medicine. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemMedChem publishes primary as well as critical secondary and tertiary information from authors across and for the world. Its mission is to integrate the wide and flourishing field of medicinal and pharmaceutical sciences, ranging from drug design and discovery to drug development and delivery, from molecular modeling to combinatorial chemistry, from target validation to lead generation and ADMET studies. ChemMedChem typically covers topics on small molecules, therapeutic macromolecules, peptides, peptidomimetics, and aptamers, protein-drug conjugates, nucleic acid therapies, and beginning 2017, nanomedicine, particularly 1) targeted nanodelivery, 2) theranostic nanoparticles, and 3) nanodrugs. Contents ChemMedChem publishes an attractive mixture of: Full Papers and Communications Reviews and Minireviews Patent Reviews Highlights and Concepts Book and Multimedia Reviews.