Screening of α-glucosidase inhibitors from roots of Cichorium glundulosum by UF-LC-MS and molecular docking / 中草药

Objective To screen α-glucosidase inhibitors from root extract of Cichorium glundulosum (CGR) by UF-LC-MS and molecular docking. Methods The inhibitory activity of CGR extract was evaluated by establishing enzyme inhibitor model, Meanwhile, four active compounds from CGR extract were screened by UF-LC-MS and identified as α-glucosidase inhibitors, which were verified by using Autodock Software. Results The results showed that two compounds that combined with α-glucosidase well were screened out, including baicalin and lactupicrin, which showed significant α-glucosidase inhibitory activity in the concentration range of 0.1-2 mg/mL in a dose-dependent manner. Conclusion Our work provide theoretical basis for screening natural and high affinity enzyme inhibitors from CGR by using UF-LC-MS and molecular docking and further study of the hypoglycemic effect of C. glundulosum.

Screening of High-Affinity α-Glucosidase Inhibitors fromCichorium Glandulosum Boiss.et Hout Seed Based on UltrafiltrationLiquid Chromatography-Mass Spectrometry and Molecular Docking / 分析化学

High-affinity α-glucosidase inhibitors were screened from Cichorium glundulosum Boiss.et Hout seed (CGS) extract by ultra-filtration affinity-liquid chromatography-mass spectrometry (UF-LC-MS) and molecular docking.By taking 4-nitrobenzene-α-D-glucopyranoside (PNPG) as substrate and acarbose as positive control to evaluate the inhibitory activity of CGS extract, IC50 of acarbose and CGS extract were 0.003 mg/mL and 0.447 mg/mL, respectively.Meanwhile, 4 compounds from CGS extract by UF-LC-MS were screened and identified.Then by using autodock software, the compounds that combined with α-glucosidase were well screened out, including chlorogenic acid and isochlorogenic acid A.The inhibitory activity of chlorogenic acid and chlorogenic acid A against α-glucosidase was verified in vitro.The results showed that the inhibitory activity of the compounds toward α-glucosidase presented the sequence of acarbose>isochlorogenic acid A>chlorogenic acid.The inhibition rate of isochlorogenic acid A was close to acarbose.The experimental results illustrated that UF-LC-MS and molecular docking could be used to screen high affinity enzyme inhibitors from CGS.