西番莲中的抗病毒代谢物:体外、植物化学和计算研究

IF 4.3 3区 医学 Q2 CHEMISTRY, MEDICINAL
Abeer H. Elmaidomy, Michelle Teutsch, Jochen Bodem, Ruqaiah I. Bedaiwi, Mubarak A. Alzubaidi, Hisham A. Abou-Zied, Usama Ramadan Abdelmohsen
{"title":"西番莲中的抗病毒代谢物:体外、植物化学和计算研究","authors":"Abeer H. Elmaidomy,&nbsp;Michelle Teutsch,&nbsp;Jochen Bodem,&nbsp;Ruqaiah I. Bedaiwi,&nbsp;Mubarak A. Alzubaidi,&nbsp;Hisham A. Abou-Zied,&nbsp;Usama Ramadan Abdelmohsen","doi":"10.1002/ardp.202400853","DOIUrl":null,"url":null,"abstract":"<p>Yellow fever (YF) is a mosquito-borne virus with high mortality rates, affecting regions in South America and Africa. Despite the effectiveness of YF vaccines, increased global demand and reports of rare, severe side effects have spurred the search for safer therapeutic alternatives. Current treatments lack specific antiviral drugs approved for YF, underscoring the need for new, effective therapies. This study investigated the potential of <i>Passiflora edulis f. edulis</i> leaf and stem extracts as antiviral agents against the yellow fever virus (YFV). In vitro tests showed that the extracts significantly reduced YFV viral loads by twofold in Huh-7 cells and 1.5-fold in Vero-h-Slam cells at a concentration of 50 µg/mL, with a smaller reduction at 25 µg/mL and no cytotoxic effects on either cell line. Phytochemical analysis identified a new C-deoxyhexosyl flavone, luteolin-8-(1-<i>C</i>-β-boivinopyranosyl)-4′1-<i>O</i>-β-<span>d</span>-glucopyranoside, along with several known compounds. Protein–protein interaction (PPI) network analysis using the STRING database and Cytoscape software revealed key hub genes, including IFNA1, IL7R, CD19, IL2RA, and IFNG, crucial in antiviral defense. Molecular docking studies further evaluated how these compounds interact with the YFV NS2B-NS3 protease, essential for viral replication. Molecular dynamics (MD) simulations confirmed the stability of these interactions over a 120-nanosecond period, supporting the compounds’ antiviral potential. This study demonstrates the promise of <i>Passiflora edulis</i> metabolites as a foundation for developing novel YFV therapies by combining computational and experimental insights.</p>","PeriodicalId":128,"journal":{"name":"Archiv der Pharmazie","volume":"358 2","pages":""},"PeriodicalIF":4.3000,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Antiviral metabolites from Passiflora edulis: An in vitro, phytochemical, and computational studies\",\"authors\":\"Abeer H. Elmaidomy,&nbsp;Michelle Teutsch,&nbsp;Jochen Bodem,&nbsp;Ruqaiah I. Bedaiwi,&nbsp;Mubarak A. Alzubaidi,&nbsp;Hisham A. Abou-Zied,&nbsp;Usama Ramadan Abdelmohsen\",\"doi\":\"10.1002/ardp.202400853\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Yellow fever (YF) is a mosquito-borne virus with high mortality rates, affecting regions in South America and Africa. Despite the effectiveness of YF vaccines, increased global demand and reports of rare, severe side effects have spurred the search for safer therapeutic alternatives. Current treatments lack specific antiviral drugs approved for YF, underscoring the need for new, effective therapies. This study investigated the potential of <i>Passiflora edulis f. edulis</i> leaf and stem extracts as antiviral agents against the yellow fever virus (YFV). In vitro tests showed that the extracts significantly reduced YFV viral loads by twofold in Huh-7 cells and 1.5-fold in Vero-h-Slam cells at a concentration of 50 µg/mL, with a smaller reduction at 25 µg/mL and no cytotoxic effects on either cell line. Phytochemical analysis identified a new C-deoxyhexosyl flavone, luteolin-8-(1-<i>C</i>-β-boivinopyranosyl)-4′1-<i>O</i>-β-<span>d</span>-glucopyranoside, along with several known compounds. Protein–protein interaction (PPI) network analysis using the STRING database and Cytoscape software revealed key hub genes, including IFNA1, IL7R, CD19, IL2RA, and IFNG, crucial in antiviral defense. Molecular docking studies further evaluated how these compounds interact with the YFV NS2B-NS3 protease, essential for viral replication. Molecular dynamics (MD) simulations confirmed the stability of these interactions over a 120-nanosecond period, supporting the compounds’ antiviral potential. This study demonstrates the promise of <i>Passiflora edulis</i> metabolites as a foundation for developing novel YFV therapies by combining computational and experimental insights.</p>\",\"PeriodicalId\":128,\"journal\":{\"name\":\"Archiv der Pharmazie\",\"volume\":\"358 2\",\"pages\":\"\"},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2025-02-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Archiv der Pharmazie\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/ardp.202400853\",\"RegionNum\":3,\"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":"Archiv der Pharmazie","FirstCategoryId":"3","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/ardp.202400853","RegionNum":3,"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

黄热病是一种蚊媒病毒,死亡率高,影响南美洲和非洲地区。尽管YF疫苗有效,但全球需求的增加和罕见严重副作用的报告促使人们寻求更安全的治疗替代方案。目前的治疗方法缺乏批准用于YF的特异性抗病毒药物,强调需要新的、有效的治疗方法。本研究探讨了西番莲叶和茎提取物对黄热病病毒(YFV)的抗病毒作用。体外实验表明,在浓度为50µg/mL时,提取物可显著降低Huh-7细胞中的YFV病毒载量,降低2倍,Vero-h-Slam细胞中的YFV病毒载量为1.5倍,在浓度为25µg/mL时降低幅度较小,且对两种细胞系均无细胞毒性作用。植物化学分析鉴定出一种新的c -脱氧己糖基黄酮,木犀草素-8-(1-C-β-boivinopyranosyl)-4 ' 1-O-β-d-glucopyranoside,以及一些已知的化合物。使用STRING数据库和Cytoscape软件进行蛋白-蛋白相互作用(PPI)网络分析,揭示了关键枢纽基因,包括IFNA1、IL7R、CD19、IL2RA和IFNG,它们在抗病毒防御中至关重要。分子对接研究进一步评估了这些化合物如何与YFV NS2B-NS3蛋白酶相互作用,该蛋白酶对病毒复制至关重要。分子动力学(MD)模拟证实了这些相互作用在120纳秒内的稳定性,支持了化合物的抗病毒潜力。本研究通过计算和实验的结合,证明了西番莲代谢物作为开发新型YFV疗法的基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Antiviral metabolites from Passiflora edulis: An in vitro, phytochemical, and computational studies

Yellow fever (YF) is a mosquito-borne virus with high mortality rates, affecting regions in South America and Africa. Despite the effectiveness of YF vaccines, increased global demand and reports of rare, severe side effects have spurred the search for safer therapeutic alternatives. Current treatments lack specific antiviral drugs approved for YF, underscoring the need for new, effective therapies. This study investigated the potential of Passiflora edulis f. edulis leaf and stem extracts as antiviral agents against the yellow fever virus (YFV). In vitro tests showed that the extracts significantly reduced YFV viral loads by twofold in Huh-7 cells and 1.5-fold in Vero-h-Slam cells at a concentration of 50 µg/mL, with a smaller reduction at 25 µg/mL and no cytotoxic effects on either cell line. Phytochemical analysis identified a new C-deoxyhexosyl flavone, luteolin-8-(1-C-β-boivinopyranosyl)-4′1-O-β-d-glucopyranoside, along with several known compounds. Protein–protein interaction (PPI) network analysis using the STRING database and Cytoscape software revealed key hub genes, including IFNA1, IL7R, CD19, IL2RA, and IFNG, crucial in antiviral defense. Molecular docking studies further evaluated how these compounds interact with the YFV NS2B-NS3 protease, essential for viral replication. Molecular dynamics (MD) simulations confirmed the stability of these interactions over a 120-nanosecond period, supporting the compounds’ antiviral potential. This study demonstrates the promise of Passiflora edulis metabolites as a foundation for developing novel YFV therapies by combining computational and experimental insights.

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
Archiv der Pharmazie
Archiv der Pharmazie 医学-化学综合
CiteScore
7.90
自引率
5.90%
发文量
176
审稿时长
3.0 months
期刊介绍: Archiv der Pharmazie - Chemistry in Life Sciences is an international journal devoted to research and development in all fields of pharmaceutical and medicinal chemistry. Emphasis is put on papers combining synthetic organic chemistry, structural biology, molecular modelling, bioorganic chemistry, natural products chemistry, biochemistry or analytical methods with pharmaceutical or medicinal aspects such as biological activity. The focus of this journal is put on original research papers, but other scientifically valuable contributions (e.g. reviews, minireviews, highlights, symposia contributions, discussions, and essays) are also welcome.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信