Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC
As a bioactive component extracted from the seed of milk thistle, silymarin has many pharmacological functions, such as liver-protective and cholagogic effect. It is categorized as a class of flavonoids, among which silybin is one of the main components. Efficient extraction of silybin with a type o...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | zho |
| Published: |
The editorial department of Science and Technology of Food Industry
2022-04-01
|
| Series: | Shipin gongye ke-ji |
| Subjects: | |
| Online Access: | http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021080054 |
| _version_ | 1798017444594319360 |
|---|---|
| author | Jinhao YAO Lei XIAO Chunlu LI Zhihan LIU Jun GAO Yueyuan CHEN Zhifang CUI |
| author_facet | Jinhao YAO Lei XIAO Chunlu LI Zhihan LIU Jun GAO Yueyuan CHEN Zhifang CUI |
| author_sort | Jinhao YAO |
| collection | DOAJ |
| description | As a bioactive component extracted from the seed of milk thistle, silymarin has many pharmacological functions, such as liver-protective and cholagogic effect. It is categorized as a class of flavonoids, among which silybin is one of the main components. Efficient extraction of silybin with a type of new and green solvent natural deep eutectic solvent (NADES), as well as mechanism discussion were explored in this study. With the degreased milk thistle seed shell powder as raw material and using HPLC for silybin analysis, NADES composed of choline chloride/1,4-butanediol was screened out as optimal solvent for silybin extraction. On the basis of single factor experiments, Box-Behnken Design from response surface methodology was used for process optimization. The generated model predicated that the highest silybin yield of 4.29% would be achieved with solid-liquid ratio of 1:20 g/mL, at 77 °C for 5.6 h. The result from verification experiment was about 4.30%, which fitted well with the prediction. Then, based on conductor-like screening model for segment activity coefficient (COSMO-SAC), structure and energy optimization of silybin and solvent were attempted. The logarithms of infinite dilution activity coefficients in the two solvents, chloride/1,4-butanediol and the traditional organic solvent ethanol, were −6.922 and −6.043, and the intermolecular interaction energies were −51.62 and −25.47 kJ/mol, respectively, which would provide insight into the mechanism explaining performance difference of the solvents during extraction. |
| first_indexed | 2024-04-11T16:07:11Z |
| format | Article |
| id | doaj.art-599c891212b44ecaa0a4dbe222d90dbc |
| institution | Directory Open Access Journal |
| issn | 1002-0306 |
| language | zho |
| last_indexed | 2024-04-11T16:07:11Z |
| publishDate | 2022-04-01 |
| publisher | The editorial department of Science and Technology of Food Industry |
| record_format | Article |
| series | Shipin gongye ke-ji |
| spelling | doaj.art-599c891212b44ecaa0a4dbe222d90dbc2022-12-22T04:14:47ZzhoThe editorial department of Science and Technology of Food IndustryShipin gongye ke-ji1002-03062022-04-0143821922710.13386/j.issn1002-0306.20210800542021080054-8Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SACJinhao YAO0Lei XIAO1Chunlu LI2Zhihan LIU3Jun GAO4Yueyuan CHEN5Zhifang CUI6College of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaGuangxi Key Laboratory of Functional Phytochemicals Research and Utilization, Guangxi Institute of Botany, Guangxi Zhuang Autonomous Region and Chinese Academy of Sciences, Guilin 541006, ChinaCollege of Chemical and Biological Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaAs a bioactive component extracted from the seed of milk thistle, silymarin has many pharmacological functions, such as liver-protective and cholagogic effect. It is categorized as a class of flavonoids, among which silybin is one of the main components. Efficient extraction of silybin with a type of new and green solvent natural deep eutectic solvent (NADES), as well as mechanism discussion were explored in this study. With the degreased milk thistle seed shell powder as raw material and using HPLC for silybin analysis, NADES composed of choline chloride/1,4-butanediol was screened out as optimal solvent for silybin extraction. On the basis of single factor experiments, Box-Behnken Design from response surface methodology was used for process optimization. The generated model predicated that the highest silybin yield of 4.29% would be achieved with solid-liquid ratio of 1:20 g/mL, at 77 °C for 5.6 h. The result from verification experiment was about 4.30%, which fitted well with the prediction. Then, based on conductor-like screening model for segment activity coefficient (COSMO-SAC), structure and energy optimization of silybin and solvent were attempted. The logarithms of infinite dilution activity coefficients in the two solvents, chloride/1,4-butanediol and the traditional organic solvent ethanol, were −6.922 and −6.043, and the intermolecular interaction energies were −51.62 and −25.47 kJ/mol, respectively, which would provide insight into the mechanism explaining performance difference of the solvents during extraction.http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021080054silybinnatural deep eutectic solvents (nades)extractionquantum chemistry calculationconductor-like screening model for segment activity coefficient （cosmo-sac） |
| spellingShingle | Jinhao YAO Lei XIAO Chunlu LI Zhihan LIU Jun GAO Yueyuan CHEN Zhifang CUI Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC Shipin gongye ke-ji silybin natural deep eutectic solvents (nades) extraction quantum chemistry calculation conductor-like screening model for segment activity coefficient （cosmo-sac） |
| title | Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC |
| title_full | Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC |
| title_fullStr | Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC |
| title_full_unstemmed | Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC |
| title_short | Optimization of Silybin Extraction Using Natural Deep Eutectic Solvents and Mechanism Discussion Based on COSMO-SAC |
| title_sort | optimization of silybin extraction using natural deep eutectic solvents and mechanism discussion based on cosmo sac |
| topic | silybin natural deep eutectic solvents (nades) extraction quantum chemistry calculation conductor-like screening model for segment activity coefficient （cosmo-sac） |
| url | http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021080054 |
| work_keys_str_mv | AT jinhaoyao optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac AT leixiao optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac AT chunluli optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac AT zhihanliu optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac AT jungao optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac AT yueyuanchen optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac AT zhifangcui optimizationofsilybinextractionusingnaturaldeepeutecticsolventsandmechanismdiscussionbasedoncosmosac |