Computational docking of FtsZ: Survey of promising antibiotic compounds

IF 2.3 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Biochemistry and Biophysics Reports Pub Date : 2024-08-01 DOI:10.1016/j.bbrep.2024.101796

Ileini N. Espino, Julia Drolet, Ty-niquia Jones, Antonette Uwechue, Brittany Koehler, Raquel Beaird, Sanni Maione, Christine Darrah, Rana Hijazi, Christopher James, Annabelle Dupre, Ewa Koscinski, Leilani Creft, Michael Giampaolo, Alexandre Bernier, Kelly E. Theisen

{"title":"Computational docking of FtsZ: Survey of promising antibiotic compounds","authors":"Ileini N. Espino, Julia Drolet, Ty-niquia Jones, Antonette Uwechue, Brittany Koehler, Raquel Beaird, Sanni Maione, Christine Darrah, Rana Hijazi, Christopher James, Annabelle Dupre, Ewa Koscinski, Leilani Creft, Michael Giampaolo, Alexandre Bernier, Kelly E. Theisen","doi":"10.1016/j.bbrep.2024.101796","DOIUrl":null,"url":null,"abstract":"<div><p>The bacterial cell-division protein FtsZ has been a promising antibiotic target for over a decade now, but there is still a need for more work in this area. So far there are no FtsZ targeting drugs commercially available. We have analyzed a wide variety of prospective drugs and their interactions with multiple FtsZ species using both free and directed docking simulations. Our goal is to present a standardized computational screening method for potential drug compounds targeting FtsZ. Our work is an example of a way to compare many proposed drugs and FtsZ species combinations relatively quickly. A common method for comparison can yield new results that individual studies and varying methods might not show, as we demonstrate here. To our knowledge this is one of the first, if not the first, computational docking study on the new E. coli FtsZ structures obtained in 2020.</p></div>","PeriodicalId":8771,"journal":{"name":"Biochemistry and Biophysics Reports","volume":"39 ","pages":"Article 101796"},"PeriodicalIF":2.3000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2405580824001602/pdfft?md5=807f441619d53d4fda3f6d8aed3b00bc&pid=1-s2.0-S2405580824001602-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Biochemistry and Biophysics Reports","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405580824001602","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}

引用次数: 0

Abstract

The bacterial cell-division protein FtsZ has been a promising antibiotic target for over a decade now, but there is still a need for more work in this area. So far there are no FtsZ targeting drugs commercially available. We have analyzed a wide variety of prospective drugs and their interactions with multiple FtsZ species using both free and directed docking simulations. Our goal is to present a standardized computational screening method for potential drug compounds targeting FtsZ. Our work is an example of a way to compare many proposed drugs and FtsZ species combinations relatively quickly. A common method for comparison can yield new results that individual studies and varying methods might not show, as we demonstrate here. To our knowledge this is one of the first, if not the first, computational docking study on the new E. coli FtsZ structures obtained in 2020.

Abstract Image

查看原文本刊更多论文

FtsZ 的计算对接：有前途的抗生素化合物调查

十多年来，细菌细胞分裂蛋白 FtsZ 一直是很有希望的抗生素靶点，但在这一领域仍需要开展更多工作。迄今为止，还没有任何 FtsZ 靶向药物可以在市场上买到。我们利用自由对接和定向对接模拟分析了多种未来药物及其与多种 FtsZ 的相互作用。我们的目标是提出一种标准化的计算筛选方法，用于筛选针对 FtsZ 的潜在药物化合物。我们的工作是相对快速地比较多种拟议药物和 FtsZ 物种组合的一个范例。正如我们在此展示的那样，一种通用的比较方法可以产生个别研究和不同方法可能无法显示的新结果。据我们所知，这是对 2020 年获得的新大肠杆菌 FtsZ 结构进行的首批（如果不是首批的话）计算对接研究之一。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Biochemistry and Biophysics Reports Biochemistry, Genetics and Molecular Biology-Biophysics

CiteScore

4.60

自引率

0.00%

发文量

191

审稿时长

59 days

期刊介绍： Open access, online only, peer-reviewed international journal in the Life Sciences, established in 2014 Biochemistry and Biophysics Reports (BB Reports) publishes original research in all aspects of Biochemistry, Biophysics and related areas like Molecular and Cell Biology. BB Reports welcomes solid though more preliminary, descriptive and small scale results if they have the potential to stimulate and/or contribute to future research, leading to new insights or hypothesis. Primary criteria for acceptance is that the work is original, scientifically and technically sound and provides valuable knowledge to life sciences research. We strongly believe all results deserve to be published and documented for the advancement of science. BB Reports specifically appreciates receiving reports on: Negative results, Replication studies, Reanalysis of previous datasets.