基于COSMO-RS方法筛选低共熔溶剂及银杏叶类黄酮提取工艺优化

COSMO-RS-Based Screening of Natural Deep Eutectic Solvents and Optimization of Flavonoids Extraction from Ginkgo biloba Leaves

依据真实溶剂类导体屏蔽模型(Conductor-like Screening Model for Real Solvents,COSMO-RS),通过计算筛选出银杏叶中类黄酮提取所用的天然低共熔溶剂(Natural Deep Eutectic Solvents,NADESs)。以类黄酮得率为考察指标,在单因素实验的基础上,采用Box-Behnken响应面法对提取工艺进行优化。结果表明:氯化胆碱/甘油体系(摩尔比1∶2)为较优的NADESs,当银杏叶与NADESs固液比为1∶30.7(g/mL),73.2℃下提取4.1 h时,回归模型预测类黄酮理论得率可高达5.70%,与验证试验值5.68%基本一致。本研究采用计算机模拟与实验相结合方法,为天然产物提取所用溶剂的筛选及后续工艺优化提供参考。

Conductor-like screening model for real solvents(COSMO-RS)model was employed to screen the suitable natural deep eutectic solvents(NADESs)for flavonoids extraction from Ginkgo biloba leaves.On the basis of the result from single factor experiment,Box-Behnken design from response surface methodology was used for process optimization with flavonoids yield as the main indicator.It was found that choline chloride and glycerol with molar ratio of 1∶2 was the better NADESs for extraction.When using this NADESs with solid/liquid ratio of 1∶30.7(g/mL),at 73.2℃ for 4.1 h,the highest flavonoids yield of 5.70% was achieved from the prediction of the model.The result from experiment under such conditions was 5.68%,which fitted well with the prediction.Through combination of computational simulation and experiment,this study provided a reference for screening suitable solvents to extract bioactive products from natural resources,as well as further optimization of extraction process.