A novel strategy for active compound efficacy status identification in multi-tropism Chinese herbal medicine (Scutellaria baicalensis Georgi) based on multi-indexes spectrum-effect gray correlation analysis

Deng, Xin; Lei, Hong-Yuan; Ren, Yong; Ai, Jiao; Li, Yanqiu; Liang, Shuai; Chen, Linlin; Liao, Maochuan

doi:10.1016/j.jep.2022.115677

Cited by 14 publications

(6 citation statements)

References 23 publications

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“…The other components ranked in the top six as the antibacterial substances are P10, P12, P14, P16, P18, and P20. In the α-amylase and α-glucosidase GRA models, P1, P3, P15, P16, P18, P19, and P20, which have correlations in the 0.8–0.9 range, are the main enzyme inhibition components of A. clypearia [ 10 ]. The results show that the A. clypearia extracts with low polarities mainly exhibit antibacterial activity and enzyme inhibitory activity.…”

Section: Resultsmentioning

confidence: 99%

Discovery, Validation, and Target Prediction of Antibacterial and Antidiabetic Components of Archidendron clypearia Based on a Combination of Multiple Analytical Methods

Zou

et al. 2023

Molecules

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Archidendron clypearia (A. clypearia), a Fabaceae family member, is widely used as an anti-inflammatory herbal medicine; however, its antibacterial and antidiabetic properties have not been extensively investigated. This study aimed to systematically analyze the antibacterial and antidiabetic components of A. clypearia by utilizing a combination of analytical methods. First, ten different polarity extracts were analyzed through ultra-performance liquid chromatography (UPLC), and their antibacterial and antidiabetic activities were evaluated. Then the spectrum–effect relationship between the biological activity and UPLC chromatograms was analyzed by partial least squares regression and gray relational analysis, followed by corresponding validation using isolated components. Finally, network pharmacology and molecular docking were implemented to predict the main antibacterial target components of A. clypearia and the enzyme inhibition active sites of α-amylase and α-glucosidase. P15, P16, and P20 were found to be the antibacterial and antidiabetic active components. The inhibitory effect of 7-O-galloyltricetiflavan (P15) on six bacterial species may be mediated through the lipid and atherosclerosis pathway, prostate cancer, adherens junctions, and targets such as SRC, MAPK1, and AKT1. The molecular docking results revealed that 7-O-galloyltricetiflavan and 7,4′-di-O-galloyltricetiflavan (P16/P20) can bind to α-amylase and α-glucosidase pockets with binding energies lower than −6 kcal/mol. Our study provides guidance for the development of antibacterial and antidiabetic products based on A. clypearia and can be used as a reference for the evaluation of bioactivity of other herbs.

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Section: Resultsmentioning

confidence: 99%

Discovery, Validation, and Target Prediction of Antibacterial and Antidiabetic Components of Archidendron clypearia Based on a Combination of Multiple Analytical Methods

Zou

et al. 2023

Molecules

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“…Kaempferol is the active ingredient of Scutellariae Radix, and it can reduce oxidative stress, inhibit cell apoptosis and in ammatory response[ 18] [19][20] . Baicalein and wogonin are both important active components in Scutellariae Radix, and they have been found to reduce oxidative stress, and inhibit in ammation and apoptosis [ 21][22] [23] . Beta-sitosterol, the common active ingredient of Scutellariae Radix, Persicae Semen, Radix Clematidis, and Gardeniae Fructus, has been demonstrated to inhibit the formation of osteoclasts [ 24] and reduce in ammatory reaction by suppressing the NF-κB pathway [ 25] .…”

Section: Discussionmentioning

confidence: 99%

Data Mining and Network Pharmacology-Based Exploration of the Mechanism of Action of Huangqin Qingre Chubi Capsule in Improving Immune Inflammation of Ankylosing Spondylitis

Zhang¹,

Liu²,

Xin

et al. 2023

Preprint

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Objective. The goal of this research was to probe the mechanism of Huangqin Qingre Chubi(HQC) in the improvement of immune inflammation of Ankylosing spondylitis(AS). Methods. Clinical data mining was implemented to assess the efficacy of HQC in AS therapy. The target network of HQC active ingredients for AS therapy was established by network pharmacology. The relationships between HQC active ingredients and major objectives of AS were forecasted by molecular docking technology. Finally, Cytological tests were performed for the evaluation of the effects of the drugs on the core targets. Results. Clinical data mining indicated that HQC was highly related to the improvement of immunoinflammatory markers.Network pharmacology results demonstrated that the main targets of HQC, including Peroxisome proliferator-activated receptor gamma (PPARG),Prostaglandin G synthase 2(PTGS2), recombinant catalase(CAT), Chemokine (C-X-C motif) ligand 8(CXCL8), and Vascular endothelial growth factor(VEGFA), were closely associated with the signaling pathways of IL-17, NF-kappa B, TNF, T cell receptor, and Th1, and Th2 cell differentiation in AS therapy. In the molecular docking analysis of the HQC active components, 70% of the binding energy was under -4.25 kcal/mol, and 53% of the binding energy was no more than -5.0 kcal/mol, of which the binding energy of stigmasterol with PPARG, CXCL8, and CAT were under -7.50 kcal/mol, implying that the chemically active ingredients of HQC formula have good binding activity against inflammatory targets. In vitro cell experiment results suggested that HQC down-regulated the expression of PTGS2, and up-regulated the expression of PPARG and CAT. Conclusion. HQC exerts functions in improving the immune inflammatory indicators in patients with AS for the reason that the active ingredient of Traditional Chinese medicine(TCM) in HQC act through oxygen species, oxidative stress, transcription factors, and apoptosis.

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“…Therefore, fingerprint studies alone cannot effectively screen out active compounds in TCM. In recent years, the successful establishment of the spectrum–effect relationship has addressed this issue to a certain degree (Deng et al, 2023; Li et al, 2021; Liu et al, 2021; Wang et al, 2023).…”

Section: Introductionmentioning

confidence: 99%

Multimodal integrated strategy for the discovery and identification of antiplatelet aggregation Q‐markers in Paris polyphylla var. yunnanensis

Li,

Wen,

Yang

et al. 2024

Biomedical Chromatography

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To enhance the quality evaluation and control of traditional Chinese medicine (TCM) and ensure the safety and efficacy of clinical medication, it is imperative to establish a comprehensive quality assessment method aligned with TCM efficacy. This study uses a representative Chinese medicine with multi‐origin and multi‐efficacy, Paris polyphylla var. yunnanensis (PY), as an illustrative example. Surprisingly, despite the high fingerprint similarity among the 12 batches of PY samples collected from various regions in Yunnan, a notable variation in the composition and content of components was observed. The chromatographic analysis identified seven common peaks, namely, polyphyllin I, polyphyllin II, polyphyllin V, polyphyllin VI, polyphyllin VII, polyphyllin H, and polyphyllin D. In the bioactivity evaluation, an in vitro antiplatelet aggregation model induced by adenosine diphosphate was established, showcasing excellent stability. The maximum antiplatelet aggregation inhibition rate for all PY samples consistently remained stable at 73.1%–99.1%. However, the 50% inhibitory concentration (IC50) values exhibited a range from 1.615 to 18.200 mg/mL. This approach not only meets high‐throughput screening requirements but also demonstrates remarkable discrimination. The results of chemical and bioactivity evaluations were analyzed using hierarchical cluster analysis and canonical correlation analysis. Polyphyllin I, polyphyllin II, polyphyllin VII, polyphyllin H, and polyphyllin D were identified as the Q‐markers for antiplatelet aggregation in PY samples. Validation of the bioactivity for these monomer components aligned with the previously mentioned findings. Notably, this study established a spectrum–effect model for PY samples, enhancing the scientific robustness of the quality evaluation method. Furthermore, these findings offer valuable research insights for improving the quality assessment of other TCMs.

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A novel strategy for active compound efficacy status identification in multi-tropism Chinese herbal medicine (Scutellaria baicalensis Georgi) based on multi-indexes spectrum-effect gray correlation analysis

Cited by 14 publications

References 23 publications

Discovery, Validation, and Target Prediction of Antibacterial and Antidiabetic Components of Archidendron clypearia Based on a Combination of Multiple Analytical Methods

Discovery, Validation, and Target Prediction of Antibacterial and Antidiabetic Components of Archidendron clypearia Based on a Combination of Multiple Analytical Methods

Data Mining and Network Pharmacology-Based Exploration of the Mechanism of Action of Huangqin Qingre Chubi Capsule in Improving Immune Inflammation of Ankylosing Spondylitis

Multimodal integrated strategy for the discovery and identification of antiplatelet aggregation Q‐markers in Paris polyphylla var. yunnanensis

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