氢键在亲水和疏水离子液体中增溶喜树碱的作用

IF 9.1 Q1 ENGINEERING, CHEMICAL Green Chemical Engineering Pub Date : 2023-12-27 DOI:10.1016/j.gce.2023.12.002
{"title":"氢键在亲水和疏水离子液体中增溶喜树碱的作用","authors":"","doi":"10.1016/j.gce.2023.12.002","DOIUrl":null,"url":null,"abstract":"<div><p>Utilizing ionic liquid (IL)-water mixtures as selective extraction solvents for raw materials from natural sources represents an efficacious approach; however, elucidating the underlying mechanisms inherent in various types of IL-aqueous solutions continues to pose a significant challenge. In this study, molecular dynamics simulations and density functional theory calculations are employed to illuminate the influence of the functional anion within ILs and the water content on the solvation mechanism and phase separation phenomena observed during the extraction of camptothecin (CPT) using aqueous IL solutions. The simulation results show that the anions in ILs preferentially dissolve CPT through hydrogen bonding at low water concentrations. As the water concentration increases, the hydrophobic IL binds more tightly to CPT, enabling the water to self-aggregate. The anions in hydrophilic IL form hydrogen bonds with water instead, further enhancing the dissolution of CPT. This work reveals the mechanism of phase separation and solvation of different types of IL aqueous solutions, which is helpful in developing new drug extraction and purification technologies.</p></div>","PeriodicalId":66474,"journal":{"name":"Green Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":9.1000,"publicationDate":"2023-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666952823000705/pdfft?md5=423de442c4d3ce736f95665c416c2930&pid=1-s2.0-S2666952823000705-main.pdf","citationCount":"0","resultStr":"{\"title\":\"The role of hydrogen bonding in solubilizing camptothecin in hydrophilic and hydrophobic ionic liquids\",\"authors\":\"\",\"doi\":\"10.1016/j.gce.2023.12.002\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Utilizing ionic liquid (IL)-water mixtures as selective extraction solvents for raw materials from natural sources represents an efficacious approach; however, elucidating the underlying mechanisms inherent in various types of IL-aqueous solutions continues to pose a significant challenge. In this study, molecular dynamics simulations and density functional theory calculations are employed to illuminate the influence of the functional anion within ILs and the water content on the solvation mechanism and phase separation phenomena observed during the extraction of camptothecin (CPT) using aqueous IL solutions. The simulation results show that the anions in ILs preferentially dissolve CPT through hydrogen bonding at low water concentrations. As the water concentration increases, the hydrophobic IL binds more tightly to CPT, enabling the water to self-aggregate. The anions in hydrophilic IL form hydrogen bonds with water instead, further enhancing the dissolution of CPT. This work reveals the mechanism of phase separation and solvation of different types of IL aqueous solutions, which is helpful in developing new drug extraction and purification technologies.</p></div>\",\"PeriodicalId\":66474,\"journal\":{\"name\":\"Green Chemical Engineering\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":9.1000,\"publicationDate\":\"2023-12-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2666952823000705/pdfft?md5=423de442c4d3ce736f95665c416c2930&pid=1-s2.0-S2666952823000705-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Green Chemical Engineering\",\"FirstCategoryId\":\"1089\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2666952823000705\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENGINEERING, CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Green Chemical Engineering","FirstCategoryId":"1089","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666952823000705","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0

摘要

利用离子液体(IL)-水混合物作为从天然资源中选择性萃取原材料的溶剂是一种有效的方法;然而,阐明各种类型的离子液体-水溶液的内在机理仍然是一项重大挑战。本研究通过分子动力学模拟和密度泛函理论计算,阐明了在使用 IL 水溶液萃取喜树碱(CPT)的过程中,IL 中的功能阴离子和水含量对溶解机制和相分离现象的影响。模拟结果表明,在水浓度较低时,IL 中的阴离子通过氢键优先溶解 CPT。随着水浓度的增加,疏水的 IL 与 CPT 结合得更紧密,使水能够自我聚集。亲水性 IL 中的阴离子反而与水形成氢键,进一步提高了 CPT 的溶解度。这项研究揭示了不同类型 IL 水溶液的相分离和溶解机理,有助于开发新的药物提取和纯化技术。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
The role of hydrogen bonding in solubilizing camptothecin in hydrophilic and hydrophobic ionic liquids

Utilizing ionic liquid (IL)-water mixtures as selective extraction solvents for raw materials from natural sources represents an efficacious approach; however, elucidating the underlying mechanisms inherent in various types of IL-aqueous solutions continues to pose a significant challenge. In this study, molecular dynamics simulations and density functional theory calculations are employed to illuminate the influence of the functional anion within ILs and the water content on the solvation mechanism and phase separation phenomena observed during the extraction of camptothecin (CPT) using aqueous IL solutions. The simulation results show that the anions in ILs preferentially dissolve CPT through hydrogen bonding at low water concentrations. As the water concentration increases, the hydrophobic IL binds more tightly to CPT, enabling the water to self-aggregate. The anions in hydrophilic IL form hydrogen bonds with water instead, further enhancing the dissolution of CPT. This work reveals the mechanism of phase separation and solvation of different types of IL aqueous solutions, which is helpful in developing new drug extraction and purification technologies.

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
Green Chemical Engineering
Green Chemical Engineering Process Chemistry and Technology, Catalysis, Filtration and Separation
CiteScore
11.60
自引率
0.00%
发文量
58
审稿时长
51 days
期刊最新文献
OFC: Outside Front Cover Outside Back Cover Outside Back Cover OFC: Outside Front Cover Integration of physical information and reaction mechanism data for surrogate prediction model and multi-objective optimization of glycolic acid production
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1