Original Articles
Pengfei Chen, Yu Cao, Tian Yao
Abstract
The experimental information of imidazolium-based ionic liquids in the extraction of natural products from literatures was firstly collected to summarize the extraction rules of natural products in ionic liquids. The structures of ionic liquid, water and natural products were optimized by Gaussian03 to obtain the optimal conformation. Then AutoDock 4.0 was employed to calculate the intermolecular interactions between the ILs and the natural products, and the docking simulation results and the experimental data were compared. The specific interaction energy between gallic acid and ionic liquid 1-butyl-3-methylimidazolium octylsulfate ([C4mim][C8H17SO4]) was analyzed to further investigate the extraction mechanism. The results demonstrated that the higher absolute value of binding free energy was, the easier natural products could be extracted by ionic liquid. This study was expected to provide a new method for fast selecting specific ionic liquid in the extraction of target natural products.