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.

The efficient purification method of high purity flavonoids from natural plants was reported. A series of polymeric adsorbents with novel structure were synthesized based on the copolymerization of methyl acrylate (MA) and ethylene glycol dimethacrylate (EDGMA). Functional groups, such as ester, amino or amide group, were introduced into the adsorbent matrix, respectively, to produce the hydrogen-bonding interaction and enhance the adsorption selectivity towards flavone compounds. The influences of matrix structure and functional groups of synthesized adsorbents on the adsorption selectivity were investigated. The resins were applied to purify flavonoids in natural plants. It was illuminated that the adsorbent No. 3B with 15% EGDMA content and amide groups performed optimal selectivity to flavone compounds in Scutellaria barbata D.Don, from which the purity of flavonoids in extracts was obtained more than 50%, obviously higher than that from commercial adsorbents. The result of adsorption thermodynamics experiment showed that the isosteric adsorption enthalpy of No. 3B was in the range of 25–30kJ/mol, which testified that the adsorption mechanism was related to hydrogen-bonding interaction. The method showed its universality via good effects on the purification of total flavonoids from Ginkgo biloba L., Radix puerariae and Hypericum perforatum L.

Sanguinarine (SAN) and chelerythrine (CHE) are known as major effective components in the quaternary benzo[c]phenanthridine isoquinoline alkaloids (QBA) fraction of Macleaya cordata (Willd) R. Br. but possess different biological activities. In this study, a method for the separation of SAN and CHE based on methyl acrylate-co-divinylbenzene (MA-co-DVB) macroporous adsorbents was established. The relationship between the polarities of the adsorbents and their adsorption–desorption behaviors towards SAN and CHE was investigated. The results showed that, among three selected commercial adsorbents and seven synthesized macroporous polymeric adsorbents with different MA content, the adsorbent No. 5 with 50% MA content provided the best separation power, and the two alkaloids were separated successfully in a gradient eluent process with 60% (v/v) ethanol aqueous and 80% ethanol aqueous contained 8% acetic acid. Dynamic adsorption and desorption tests had been performed in the column packed with the adsorbent No. 5 for optimizing the process parameters. Under the optimized conditions, the ratio of SAN and CHE transformed from 2:1 in the QBA fraction of M. cordata to 1:13 and 25:1 in the products obtained from the two-step gradient elution, and the recoveries of both SAN and CHE were nearly 90%.

A method for preparing porous alumina beads using a cation exchange resin with sulfonic acid groups as templates was reported.And the beads were characterized by using XRD,SEM and BET method.The adsorption selectivity of the beads towards flavonol glycosides and terpene lactones was discussed,and adsorption mechanism was investigated by FTIR.The beads were used to separate terpene lactones from the extract of Ginkgo biloba leaves.And the purity of terpene lactones in the product was 58.5%,furthermore,there were no flavonol glycosides in it.

A kind of weak hydrophobic adsorbent with functional group was synthesized. The relationship between the structure of the adsorbents and their adsorption properties was investigated in detail. With decrease of the content of non-polarity moiety in the adsorbent, i.e. divinylbenzene (DVB), the hydrophobic affinity of the adsorbent decreased. And then the adsorbent with appropriate DVB moiety content and functional group, i.e. amide group, can selectively adsorb flavonol glycosides based mainly on the synergistic mechanism of hydrogen bonding and weak hydrophobic interaction, while showing a fairly low adsorption capacity for terpene lactones by very weak hydrophobic affinity alone. In this study it was found that the adsorbent with amide group containing 8% DVB moiety would be favorable to separate the flavonol glycosides and terpene lactones in the extract of ginkgo leaves. After the adsorption and desorption process, the ratio of the weight of flavonal glycosides and terpene lactones in desorption solution was improved from 3.94:1 to 99.3:1, and the ratio of the weight of flavonal glycosides and terpene lactones in effluent solution was reduced from 3.94:1 to 0.114:1. The FTIR spectrum also verified the existence of the hydrogen bonding interaction between the adsorbent and the flavonol glycosides, just as expected. The adsorption mechanism was indicated to be the synergistic effect of the hydrogen bonding and the hydrophobic interaction.