作者：Jun Wang, Saihui Zhang, Jing Zhang, Ping Ren, Yingchao Chen, Jihong Li, Wei Wang, Yi Ma, Rongfu Shi, Chunhong Wang*, Zhi Yuan*
关键字：Adsorbent screening, Adsorption separation,Ginkgo biloba extracts,Molecular docking
论文来源：期刊
具体来源：Journal of Chromatography B
发表时间：2011年

In this study, with flavonol glycosides (FG) and terpene lactones (TL) in ginkgo biloba extract (GBE) as the targets for separation, we investigated the effectiveness of molecular docking in adsorbent screening. Several polyamine-modified methyl acylate-co-divinylbenzene (MA-co-DVB) adsorbent models were built, and their affinity to rutin, quercetin and ginkgolide B (GB) was evaluated via molecular docking. The model of ethylenediamine-modified adsorbent showed the largest difference in affinity between to GB and to quercetin as well as rutin, and thus this adsorbent could have the best separation performance. The results of the subsequently conducted static adsorption and dynamic adsorption experiments correlated well with docking results. Finally, using ethylenediamine-modified MA-co-DVB adsorbent, nearly complete separation of the FG and TL in GBE was simply achieved by one step of adsorption–desorption. Thus, the reported molecular docking method is expected to be helpful for rapid adsorbent screening.