title: An efficient molecular docking method for adsorbent screening.
abstract: 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.
authors.affiliation: College of Chemistry, Nankai University, Tianjin, PR China.
authors.forename: Jun
authors.initials: J
authors.lastname: Wang
authors.forename: Saihui
authors.initials: S
authors.lastname: Zhang
authors.forename: Jing
authors.initials: J
authors.lastname: Zhang
authors.forename: Ping
authors.initials: P
authors.lastname: Ren
authors.forename: Yingchao
authors.initials: Y
authors.lastname: Chen
authors.forename: Jihong
authors.initials: J
authors.lastname: Li
authors.forename: Wei
authors.initials: W
authors.lastname: Wang
authors.forename: Yi
authors.initials: Y
authors.lastname: Ma
authors.forename: Rongfu
authors.initials: R
authors.lastname: Shi
authors.forename: Chunhong
authors.initials: C
authors.lastname: Wang
authors.forename: Zhi
authors.initials: Z
authors.lastname: Yuan
mesh_terms: D000327:Adsorption; D002851:Chromatography, High Pressure Liquid; D004355:Drug Stability; D020441:Ginkgo biloba / Q000737:chemistry*; D046934:Ginkgolides / Q000737:chemistry / Q000302:isolation & purification; D057927:Hydrophobic and Hydrophilic Interactions; D007783:Lactones / Q000737:chemistry / Q000302:isolation & purification; D008956:Models, Chemical; D008958:Models, Molecular; D010936:Plant Extracts / Q000737:chemistry* / Q000302:isolation & purification; D011794:Quercetin / Q000737:chemistry / Q000302:isolation & purification; D015203:Reproducibility of Results; D012431:Rutin / Q000737:chemistry / Q000302:isolation & purification; D013816:Thermodynamics
chemical_list: D046934:Ginkgolides; D007783:Lactones; D010936:Plant Extracts; D012431:Rutin; D011794:Quercetin; C045856:ginkgolide B