A strategy for screening of high-quality enzyme inhibitors from herbal medicines based on ultrafiltration LC-MS and in silico molecular docking

Song, Hui‐Peng; Chen, Jun; Hong, Jia-Ying; Hao, Haiping; Qi, Lian‐Wen; Lu, Jun Q.; Fu, Yu; Wu, Bin; Yang, Hua; Li, Ping

doi:10.1039/c4cc08728c

Cited by 81 publications

(37 citation statements)

References 11 publications

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“…Both in vivo and in vitro methods are currently used to assess the activity of anti-AD agents [7]. However, in vivo screening methods are time consuming, entail significant human and material resources, and usually require large samples [8]. Conversely, in vitro evaluation methods are fast and require small samples, and therefore, are suitable for analyzing a wide variety of active components found in foods and medicinal herbs.…”

Section: Introductionmentioning

confidence: 99%

Extraction and isolation of acetylcholinesterase inhibitors from Citrus limon peel using an in vitro method

Liu

Hou

et al. 2020

J of Separation Science

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A simple and efficient ultrafiltration-liquid chromatography-mass spectrometrybased method was developed for the rapid screening and identification of ligands from Citrus limon peel, which are suitable acetylcholinesterase inhibitors. Subsequently, the anti-Alzheimer's activity of these compounds was assessed using a PC12 cell model. Six major compounds, viz. neoeriocitrin, isonaringin, naringin, hesperidin, neohesperidin, and limonin, were identified as potent acetylcholinesterase inhibitors.A continuous and efficient online method, which involved the use of a microwaveassisted extraction device, solvent concentration tank, and centrifugal partition chromatography column, was developed for the scale-up of these compounds, and the obtained compounds presented high purity. Next, their bioactivity was evaluated using a PC12 cell model. This novel approach, which was based on ultrafiltration-liquid chromatography-mass spectrometry, microwave-assisted extraction online coupled with solvent concentration tank, and centrifugal partition chromatography along with in vitro evaluation, could represent a powerful tool for the screening and extraction of acetylcholinesterase inhibitors from complex matrices, and could be a useful platform for the large-scale production of bioactive and nutraceutical ingredients.

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Section: Introductionmentioning

confidence: 99%

Extraction and isolation of acetylcholinesterase inhibitors from Citrus limon peel using an in vitro method

Liu

Hou

et al. 2020

J of Separation Science

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“…To expedite ligand discovery for various protein targets from natural products, a number of approaches have been developed, ranging from cell-based activity or biosensor-based binding assays to in silico screening 33,35 . Unlike most screening platforms that examine individual pure compounds from a library, affinity mass spectrometry (MS) can directly capture and detect putative ligands from crude natural product extracts towards a protein target [36][37][38][39][40] .…”

Section: Introductionmentioning

confidence: 99%

“…Although affinity MS has shown great potential in discovering inhibitors or modulators of enzymes and other soluble protein targets 38,39,[41][42][43] , it has never been explored in GPCR ligand screening from natural products.…”

Section: Introductionmentioning

confidence: 99%

A novel G protein-biased and subtype selective agonist for a G protein-coupled receptor discovered from screening herbal extracts

Zhang

Zhao

Yang

et al. 2019

Preprint

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Subtype selectivity and functional bias are vital in current drug discovery for G proteincoupled receptors (GPCRs) as selective and biased ligands are expected to yield drug leads with optimal on-target benefits and minimal side-effects. However, structurebased design and medicinal chemistry exploration remain challenging in part because of highly conserved binding pockets within subfamilies. Herein, we present an affinity mass spectrometry approach for screening herbal extracts to identify active ligands of a GPCR, the 5-HT2C receptor. Using this method, we discovered a naturally occurring aporphine 1857 that displayed strong selectivity for activating 5-HT2C without activating the 5-HT2A or 5-HT2B receptors. Remarkably, this novel ligand exhibited exclusive bias towards G protein signaling for which key residues were identified, and it showed comparable in vivo efficacy for food intake suppression and weight loss as the antiobesity drug, lorcaserin. Our study establishes an efficient approach to discovering novel GPCR ligands by exploring the largely untapped chemical space of natural products.

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“…Ultrafiltration LC-MS is a rapid and effective strategy to screen and identify active compounds from complex mixtures. It has been widely used for the screening and analysis of biologically active compounds from botanical extracts because of its on-line screening ability, high speed, easy operation, and high reliability [17,18]. Semipreparative high-performance liquid chromatography (semi-prep.…”

Section: Introductionmentioning

confidence: 99%

Ionic‐liquid‐based ultrasound‐assisted extraction of isoflavones from Belamcanda chinensis and subsequent screening and isolation of potential α‐glucosidase inhibitors by ultrafiltration and semipreparative high‐performance liquid chromatography

Huang

et al. 2017

J of Separation Science

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The separation of a compound of interest from its structurally similar homologues to produce high-purity natural products is a challenging problem. This work proposes a novel method for the separation of iristectorigenin A from its structurally similar homologues by ionic-liquid-based ultrasound-assisted extraction and the subsequent screening and isolation of potential α-glucosidase inhibitors via ultrafiltration and semipreparative high-performance liquid chromatography. Ionic-liquid-based ultrasound-assisted extraction was successfully applied to the extraction of tectorigenin, iristectorigenin A, irigenin, and irisflorentin from Belamcanda chinensis. The optimum conditions for the efficient extraction of isoflavones were determined as 1.0 M 1-ethyl-3-methylimidazolium tetrafluoroborate with extraction time of 30 min and a solvent to solid ratio of 30 mL/g. Ultrafiltration with liquid chromatography and mass spectrometry was applied to screen and identify α-glucosidase inhibitors from B. chinensis, followed by the application of semipreparative high-performance liquid chromatography to separate and isolate the active constituents. Four major compounds including tectorigenin, iristectorigenin A, irigenin, and irisflorentin were screened and identified as α-glucosidase inhibitors, and then the four active compounds abovementioned were subsequently isolated by semipreparative high-performance liquid chromatography (99.89, 88.97, 99.79, and 99.97% purity, respectively). The results demonstrate that ionic liquid extraction can be successfully applied to the extraction of isoflavones from B. chinensis.

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A strategy for screening of high-quality enzyme inhibitors from herbal medicines based on ultrafiltration LC-MS and in silico molecular docking

Cited by 81 publications

References 11 publications

Extraction and isolation of acetylcholinesterase inhibitors from Citrus limon peel using an in vitro method

Extraction and isolation of acetylcholinesterase inhibitors from Citrus limon peel using an in vitro method

A novel G protein-biased and subtype selective agonist for a G protein-coupled receptor discovered from screening herbal extracts

Ionic‐liquid‐based ultrasound‐assisted extraction of isoflavones from Belamcanda chinensis and subsequent screening and isolation of potential α‐glucosidase inhibitors by ultrafiltration and semipreparative high‐performance liquid chromatography

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