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":"FtsZ 的计算对接：有前途的抗生素化合物调查","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":"{\"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}","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}
Computational docking of FtsZ: Survey of promising antibiotic compounds
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.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
