{"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。
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.