An efficient strategy based on two‐stage chromatography and in vitro evaluation for rapid screening and isolation of acetylcholinesterase inhibitors from Scutellaria baicalensis Georgi

Abstract

The extraction of Scutellaria baicalensis Georgi was investigated using the response surface methodology-genetic algorithm mathematical regression model, and the extraction variables were optimized to maximize the flavonoid yield. Furthermore, a simple and efficient ultrafiltration-liquid chromatography-mass spectrometry and molecular docking methods were developed for the rapid screening and identification of acetylcholinesterase inhibitors present in Scutellaria baicalensis Georgi. Subsequently, four major chemical constituents, namely baicalein, norwogonin, wogonin, and oroxylin A, were identified as potent acetylcholinesterase inhibitors. This novel approach, involving the use of ultrafiltration-liquid chromatography-mass spectrometry and molecular docking methods combined with stepwise flow rate counter-current chromatography and semi-preparative high-performance liquid chromatography, could potentially provide a powerful tool for the screening and extraction of acetylcholinesterase inhibitors from complex matrices and be a useful platform for the production of bioactive and nutraceutical ingredients.

Screening of acetylcholinesterase inhibitory and antioxidant active compounds from Terminalia chebula fruits by spectrum‐effect relationship and liquid chromatography‒mass spectrometry analysis

“…The longer the arrow is, the greater the contribution of a variable to PC. Therefore, 12 common peaks (1,2,3,4,5,6,8,9,11,12,14,15) were used for the subsequent correlation analysis between chemical components and efficacy.…”

“…Traditional Chinese medicines (TCMs) or plant-derived compounds have shown multitargeting ability in treating AD. It has been reported that Zanthoxylum nitidum [4], Scutellaria baicalensis [5], and Coptis chinensis [6] exhibit significant inhibitory effects on acetylcholinesterase (AChE) and strong antioxidant activities, becoming great potential protectors of the cholinergic system. Therefore, screening active compounds from TCMs is an important avenue to develop new drugs for multitarget therapy for AD.…”

“…The 30% ethanol eluate fraction was further characterized by LC-MS analysis. The chromatographic peaks (Peaks 1,2,3,5,12,14,15) making great contributions to the efficacy were screened through a spectrum-effect relationship model, and sixteen components were further identified. The results suggested that the proposed strategy is simple and effective for acquiring active components from a complex matrix.…”

Extraction and preparation of 5‐lipoxygenase and acetylcholinesterase inhibitors from Astragalus membranaceus stems and leaves

“…To screen the active ingredients in the A. membranaceus stems and leaves and assess their bioactivity, a bidirectional approach based on ultrafiltration-LC (UF-LC) with molecular docking validation was proposed [11]. Typically, UF-LC is used to facilitate the separation of ligand-receptor complexes from unbound compounds, and HPLC-MS is subsequently used to identify the ligands [12].…”

Rapid screening, isolation, and activity evaluation of potential xanthine oxidase inhibitors in Polyporus umbellatus and mechanism of action in the treatment of gout

“…21 In this study, we successfully isolated XODIs with a purity higher than 90% from P. umbellatus using a separate solvent system assisted by the consecutive HSCCC and UNIFAC mathematical models, which further proved that the solvent preparation method could save solvent and contribute to environmental protection. 24 In this study, response surface combined with mathematical BPNN-GA was used to optimise the extraction of P. umbellatus. To demonstrate the drug's activity in treating gout, an efficient method for the rapid screening and purification of potential XODIs from P. umbellatus was established using ultrafiltration combined with enzymatic reaction kinetics, molecular docking, molecular dynamics simulations, and network pharmacology.…”