A strategy to discover lead chemome from traditional Chinese medicines based on natural chromatogram-effect correlation (NCEC) and natural structure-effect correlation (NSEC): Mahonia bealei and Mahonia fortunei as a case study

Song, Hui‐Peng; Zhang, Hui; Hu, Rui; Xiao, Honghe; Guo, Hua; Yuan, Wei-Hong; Han, Xin-Tong; Xu, Xinyi; Zhang, Xin; Ding, Zixuan; Zhao, Ming; Kang, Ting-Guo; Sun, Hui-Yang; Chang, An; Chen, Yuehua; Xie, Ming

doi:10.1016/j.jchromb.2021.122922

Cited by 7 publications

(3 citation statements)

References 22 publications

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“…In addition, autophagy could also be promoted by palmatine through activation of the AMPK/mTOR signaling pathway that may contribute to its antioxidant and neuroprotective activity ( Lin et al, 2022 ). Additionally, previous studies have shown that palmatine could possess significant AChE inhibitory activity in vitro ( Chaves et al, 2020 ; Song et al, 2021 ). These findings suggested that palmatine is highly possible to be a promising leading compound for AD treatment.…”

Section: Discussionmentioning

confidence: 96%

Potential bioactive compounds and mechanisms of Fibraurea recisa Pierre for the treatment of Alzheimer’s disease analyzed by network pharmacology and molecular docking prediction

Wang

Ma²,

Huang³

et al. 2022

Front. Aging Neurosci.

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IntroductionHeat-clearing and detoxifying Chinese medicines have been documented to have anti-Alzheimer’s disease (AD) activities according to the accumulated clinical experience and pharmacological research results in recent decades. In this study, Fibraurea recisa Pierre (FRP), the classic type of Heat-clearing and detoxifying Chinese medicine, was selected as the object of research.Methods12 components with anti-AD activities were identified in FRP by a variety of methods, including silica gel column chromatography, multiple databases, and literature searches. Then, network pharmacology and molecular docking were adopted to systematically study the potential anti-AD mechanism of these compounds. Consequently, it was found that these 12 compounds could act on 235 anti-AD targets, of which AKT and other targets were the core targets. Meanwhile, among these 235 targets, 71 targets were identified to be significantly correlated with the pathology of amyloid beta (Aβ) and Tau.Results and discussionIn view of the analysis results of the network of active ingredients and targets, it was observed that palmatine, berberine, and other alkaloids in FRP were the key active ingredients for the treatment of AD. Further, Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis revealed that the neuroactive ligand-receptor interaction pathway and PI3K-Akt signaling pathway were the most significant signaling pathways for FRP to play an anti-AD role. Findings in our study suggest that multiple primary active ingredients in FRP can play a multitarget anti-AD effect by regulating key physiological processes such as neurotransmitter transmission and anti-inflammation. Besides, key ingredients such as palmatine and berberine in FRP are expected to be excellent leading compounds of multitarget anti-AD drugs.

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Section: Discussionmentioning

confidence: 96%

Potential bioactive compounds and mechanisms of Fibraurea recisa Pierre for the treatment of Alzheimer’s disease analyzed by network pharmacology and molecular docking prediction

Wang

Ma²,

Huang³

et al. 2022

Front. Aging Neurosci.

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“…Moreover, this compound has been widely used in natural product research. 30−32 33 Under certain pH conditions, AChE could decompose ATCI into thiocholine, which reacted with the chromogenic agent DTNB to generate a yellow product. This substance had an UV absorption at 405 nm.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

Integration of High-Resolution LC-Q-TOF Mass Spectrometry and Multidimensional Chemical−Biological Analysis to Detect Nanomolar-Level Acetylcholinesterase Inhibitors from Different Parts of Zanthoxylum nitidum

Zhang,

Pei,

Wang

et al. 2024

J. Agric. Food Chem.

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Zanthoxyli radix is a popular tea among the elderly, and it is believed to have a positive effect on Alzheimer's disease. In this study, a highly effective three-step strategy was proposed for comprehensive analysis of the active components and biological functions of Zanthoxylum nitidum (ZN), including high-resolution LC-Q-TOF mass spectrometry (HRMS), multivariate statistical analysis for heterogeneity (MSAH), and experimental and virtual screening for bioactivity analysis (EVBA). A total of 117 compounds were identified from the root, stem, and leaf of ZN through HRMS. Bioactivity assays showed that the order of acetylcholinesterase (AChE) inhibitory activity from strong to weak was root > stem > leaf. Nitidine, chelerythrine, and sanguinarine were found to be the main differential components of root, stem, and leaf by OPLS-DA. The IC 50 values of the three compounds are 0.81 ± 0.02, 0.14 ± 0.01, and 0.48 ± 0.01 μM respectively, indicating that they are potent and high-quality AChE inhibitors. Molecular docking showed that pi-pi T-shaped interactions and pi-lone pairs played important roles in AChE inhibition. This study not only explains the biological function of Zanthoxyli radix in alleviating Alzheimer's disease to some extent, but also lays the foundation for the development of stem and leaf of ZN.

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“…Traditional Chinese medicine (TCM) has gained much attention in recent years not only because of its therapeutic effects but also because of its productive source for lead compound discovery [1, 2]. However, TCMs are usually complex mixtures of hundreds of chemical compounds, resulting in difficulties in screening bioactive compounds with high throughput.…”

Section: Introductionmentioning

confidence: 99%

Multi‐target bioactive compound screening from the infructescence of Platycarya strobilacea Sieb. et Zucc. by affinity chromatography using immobilized β₂‐adrenoceptor and muscarinic‐3 acetylcholine receptor as the stationary phase

Zhang

Wang

2023

J of Separation Science

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As a main source for the recognition and identification of lead compounds, traditional Chinese medicine plays a pivotal role in preventing diseases for years. However, screening bioactive compounds from traditional Chinese medicine remains challenging because of the complexity of the systems and the occurrence of the synergic effect of the compounds. The infructescence of Platycarya strobilacea Sieb. et Zucc is prescribed for allergic rhinitis treatment with unknown bioactive compounds and unclear mechanisms. Herein, we immobilized the β 2adrenoceptor and muscarine-3 acetylcholine receptor onto the silica gel surface to prepare the stationary phase in a covalent bond through one step. The feasibility of the columns was investigated by the chromatographic method. Ellagic acid and catechin were identified as the bioactive compounds targeting the receptors.The binding constants of ellagic acid were calculated to be (1.56 ± 0.23)×10 7 M −1 for muscarine-3 acetylcholine receptor and (2.93 ± 0.15)×10 7 M −1 for β 2adrenoceptor by frontal analysis. While catechin can bind with muscarine-3 acetylcholine receptor with an affinity of (3.21 ± 0.05)×10 5 M −1 . Hydrogen bonds and van der Waals' force were the main driving forces for the two compounds with the receptors. The established method provides an alternative for multi-target bioactive compound screening in complex matrices.

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A strategy to discover lead chemome from traditional Chinese medicines based on natural chromatogram-effect correlation (NCEC) and natural structure-effect correlation (NSEC): Mahonia bealei and Mahonia fortunei as a case study

Cited by 7 publications

References 22 publications

Potential bioactive compounds and mechanisms of Fibraurea recisa Pierre for the treatment of Alzheimer’s disease analyzed by network pharmacology and molecular docking prediction

Potential bioactive compounds and mechanisms of Fibraurea recisa Pierre for the treatment of Alzheimer’s disease analyzed by network pharmacology and molecular docking prediction

Integration of High-Resolution LC-Q-TOF Mass Spectrometry and Multidimensional Chemical−Biological Analysis to Detect Nanomolar-Level Acetylcholinesterase Inhibitors from Different Parts of Zanthoxylum nitidum

Multi‐target bioactive compound screening from the infructescence of Platycarya strobilacea Sieb. et Zucc. by affinity chromatography using immobilized β₂‐adrenoceptor and muscarinic‐3 acetylcholine receptor as the stationary phase

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A strategy to discover lead chemome from traditional Chinese medicines based on natural chromatogram-effect correlation (NCEC) and natural structure-effect correlation (NSEC): Mahonia bealei and Mahonia fortunei as a case study

Cited by 7 publications

References 22 publications

Potential bioactive compounds and mechanisms of Fibraurea recisa Pierre for the treatment of Alzheimer’s disease analyzed by network pharmacology and molecular docking prediction

Potential bioactive compounds and mechanisms of Fibraurea recisa Pierre for the treatment of Alzheimer’s disease analyzed by network pharmacology and molecular docking prediction

Integration of High-Resolution LC-Q-TOF Mass Spectrometry and Multidimensional Chemical−Biological Analysis to Detect Nanomolar-Level Acetylcholinesterase Inhibitors from Different Parts of Zanthoxylum nitidum

Multi‐target bioactive compound screening from the infructescence of Platycarya strobilacea Sieb. et Zucc. by affinity chromatography using immobilized β2‐adrenoceptor and muscarinic‐3 acetylcholine receptor as the stationary phase

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Multi‐target bioactive compound screening from the infructescence of Platycarya strobilacea Sieb. et Zucc. by affinity chromatography using immobilized β₂‐adrenoceptor and muscarinic‐3 acetylcholine receptor as the stationary phase