title: A novel molecularly imprinted method with computational simulation for the affinity isolation and knockout of baicalein from Scutellaria baicalensis.
abstract: A novel molecularly imprinted polymer (MIP) was synthesized by precipitation polymerization with baicalein (BAI) as the template and used as solid-phase extraction (SPE) adsorbent, aiming at the affinity isolation and selective knockout of BAI from Scutellaria baicalensis Georgi (SB). We used computational simulation to predict the optimal functional monomer, polymerization solvent and molar ratio of template to functional monomer. Characterization and performance tests revealed that MIP exhibited uniform spherical morphology, rapid binding kinetics, and higher adsorption capacity for BAI compared with nonimprinted polymer (NIP). The application of MIP in SPE coupled with high-performance liquid chromatography to extract BAI from SB showed excellent recovery (94.3%) and purity (97.0%). Not only the single BAI compound, but also the BAI-removed SB extract was obtained by one-step process. This new method is useful for isolation and knockout of key bioactive compounds from herbal medicines.
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Hong
authors.initials: H
authors.lastname: Li
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Hongliang
authors.initials: H
authors.lastname: He
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Jiaojiao
authors.initials: J
authors.lastname: Huang
authors.affiliation: Tang Center for Herbal Medicine Research, and Department of Anesthesia and Critical Care, The Pritzker School of Medicine, University of Chicago, Chicago, IL, 60637, USA.
authors.forename: Chong-Zhi
authors.initials: CZ
authors.lastname: Wang
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Gu
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Yankun
authors.initials: Y
authors.lastname: Gao
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Hongjuan
authors.initials: H
authors.lastname: Zhang
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Shuhu
authors.initials: S
authors.lastname: Du
authors.affiliation: School of Pharmacy, Nanjing Medical University, Nanjing, 210029, China.
authors.forename: Lina
authors.initials: L
authors.lastname: Chen
authors.affiliation: Tang Center for Herbal Medicine Research, and Department of Anesthesia and Critical Care, The Pritzker School of Medicine, University of Chicago, Chicago, IL, 60637, USA.
authors.forename: Chun-Su
authors.initials: CS
authors.lastname: Yuan
mesh_terms: D003198:Computer Simulation; D044950:Flavanones / Q000032:analysis / Q000737:chemistry / Q000302:isolation & purification*; D057230:Limit of Detection; D016014:Linear Models; D054802:Molecular Imprinting / Q000379:methods*; D015203:Reproducibility of Results; D031364:Scutellaria baicalensis / Q000737:chemistry*; D052616:Solid Phase Extraction / Q000379:methods*
chemical_list: D044950:Flavanones; C006680:baicalein
keywords: baicalein; computational simulation; knockout; molecularly imprinted polymer; solid-phase extraction