Huang Haiming, Mu Xiaojing, Deng Jing, Xiao Shangyou, Luo Zhiwei, Chen Gang
Department of Pharmaceutical Engineering, College of Chemistry & Chemical Engineering, Chongqing University, Chongqing 401331, China.
ACS Omega. 2022 Aug 22;7(35):30920-30929. doi: 10.1021/acsomega.2c02693. eCollection 2022 Sep 6.
Aqueous two-phase system(s) (ATPS) has/have been widely employed in the extraction and separation of bioactive molecules from herbs due to its various advantages such as high efficiency and good selectivity. For selecting the type and amount of organics and salts in ATPS, onerous experimental trials are required to ensure the reliability. We intended to develop a theoretical method to select ATPS in the case of paeonol extraction from . The solvation free energies ( ) of paeonol in the top phase of 54 ATPS (ATPS-acetone, ATPS-acetone-EA, ATPS-THF, ATPS-THF-EA, ATPS-EtOH, and ATPS-EtOH-EA) were calculated with Gaussian 09, and the extraction yields with 54 ATPS were determined. By comparison of and yield, the rank was effective to select the optimal organic type and organic solvent fraction and aqueous salt concentration. With each series of 18 ATPS (ATPS-acetone plus ATPS-acetone-EA; ATPS-THF plus ATPS-THF-EA; or ATPS-EtOH plus ATPS-EtOH-EA), the paeonol yield was correlated with , suggesting that the optimal organic type and fraction and the aqueous NaHPO concentration could be selected by using theoretical , or at least, the theoretical rank could offer effective guidance for experimental design, and thus, tedious and onerous experimental work for optimization in ATPS extraction can be significantly reduced.
双水相体系（ATPS）因其具有诸如高效和良好选择性等多种优点，已被广泛用于从草药中提取和分离生物活性分子。为了选择双水相体系中有机物和盐的类型及用量，需要进行大量繁琐的实验来确保可靠性。我们旨在开发一种理论方法，用于从……中提取丹皮酚时选择双水相体系。使用高斯09软件计算了丹皮酚在54种双水相体系（ATPS - 丙酮、ATPS - 丙酮 - 乙酸乙酯、ATPS - 四氢呋喃、ATPS - 四氢呋喃 - 乙酸乙酯、ATPS - 乙醇、ATPS - 乙醇 - 乙酸乙酯）的上相中溶剂化自由能（ ），并测定了其在54种双水相体系中的提取率。通过比较 和提取率， 排序对于选择最佳有机类型、有机溶剂比例和盐水相浓度是有效的。对于每组18种双水相体系（ATPS - 丙酮加ATPS - 丙酮 - 乙酸乙酯；ATPS - 四氢呋喃加ATPS - 四氢呋喃 - 乙酸乙酯；或ATPS - 乙醇加ATPS - 乙醇 - 乙酸乙酯），丹皮酚提取率与 相关，这表明可以通过理论 选择最佳有机类型、比例和水相NaHPO浓度，或者至少理论 排序可为实验设计提供有效指导，从而可显著减少双水相体系提取优化过程中繁琐且繁重的实验工作。
