Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation

Wang, Xiangdong; Xu, Jian; Zhang, Li-Hua; Yang, Wenzhi; Yu, Huijuan; Zhang, Min; Wang, Yuefei; Wu, Hong-Hua

doi:10.3390/antiox12122093

Cited by 3 publications

(1 citation statement)

References 42 publications

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“…For instance, in clinical research, the efficacy of Jiebai Wan pills made with the flesh of CF has been found to be obviously superior to that of the pills made with the whole CF fruits [33]. Furthermore, our previous study revealed that whole-fruit preservation before processing and extraction was beneficial for the conservation of the active tannic ingredients in CF, such as CHG and CHN [34]. Accordingly, we speculated that the tannic constituents undergo certain degradation during collection, preservation, and processing prior to being prescribed in a clinical setting.…”

Section: Distribution Of the Observed Constituents In Different Medic...mentioning

confidence: 99%

Study on Quality Characteristic of Chebulae Fructus and Its Adulterants and Degradation Pathway of Hydrolyzable Tannins

Xu,

Wang,

et al. 2024

Molecules

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Chebulae Fructus (CF) is known as one of the richest sources of hydrolyzable tannins (HTs). In this study, ultra-performance liquid chromatography coupled with a photodiode array detector method was established for simultaneous determination of the 12 common phenolcarboxylic and tannic constituents (PTCs). Using this method, quantitative analysis was accomplished in CF and other four adulterants, including Terminaliae Belliricae Fructus, Phyllanthi Fructus, Chebulae Fructus Immaturus, and Canarii Fructus. Based on a quantitative analysis of the focused compounds, discrimination of CF and other four adulterants was successfully accomplished by hierarchical cluster analysis and principal component analysis. Additionally, the total contents of the 12 compounds that we focused on in this study were unveiled as 148.86 mg/g, 96.14 mg/g, and 18.64 mg/g in exocarp, mesocarp, and endocarp and seed of CF, respectively, and PTCs were witnessed to be the most abundant in the exocarp of CF. Noticeably, the HTs (chebulagic acid, chebulanin acid, chebulinic acid, and punicalagin) were observed to be ultimately degraded to chebulic acid, gallic acid, and ellagic acid during sunlight-drying of the fresh fruits. As a result, our study indicated that CF and its adulterants could be distinguished by the observed 12 PTCs, which were mainly distributed in the exocarp of the fruits. The HTs were prone to degrade into the three simple phenolcarboxylic acids during drying or processing, allowing us to obtain a more comprehensive understanding of the PTCs, with great significance in the improved quality of CF and related products.

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Section: Distribution Of the Observed Constituents In Different Medic...mentioning

confidence: 99%

Study on Quality Characteristic of Chebulae Fructus and Its Adulterants and Degradation Pathway of Hydrolyzable Tannins

Xu,

Wang,

et al. 2024

Molecules

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High-throughput screening of dual-target inhibitors for SARS-CoV-2 main protease and papain-like protease from Chebulae Fructus: in silico prediction and experimental verification

Wang,

Cao,

Yang

et al. 2024

Front. Microbiol.

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BackgroundThe unavoidable propagation of the coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has underscored the urgent requirement for efficacious therapeutic agents. The dried fruit of Terminalia chebula Retz., namely Chebulae Fructus, is widely used for treating bacterial and viral infectious diseases, which was witnessed to perform anti-SARS-CoV-2 activity in recommended Chinese patent medicine.AimSARS-CoV-2 main protease (Mpro) and papain-like protease (PLpro) present essential effects on SARS-CoV-2 replication and transcription, considering as the attractive targets for therapeutic intervention. In this study, we focused on the dual-target to obtain broad-spectrum antiviral candidates from Chebulae Fructus.MethodsThe identified compounds from Chebulae Fructus were used to build a library in a previous study, which were evaluated by molecular docking to screen potential antiviral agents. The SARS-CoV-2 Mpro and PLpro were expressed in E. coli cells and purified. Fluorescence resonance energy transfer (FRET) and surface plasmon resonance (SPR) were utilized to verify the affinity with dual targets. SARS-CoV-2 wild-type, Omicron BA.5 and Omicron EG.5 variants were employed to validate their antiviral activities in vitro. Molecular dynamics simulation was conducted via Gromacs 2022 software in 500 ns to unveil the conformation stability.ResultsTargeting on Mpro and PLpro, eight compounds were screened as the potential dual-target inhibitors in molecular docking. In FRET and SPR assays, 1,2,3,4,6-penta-O-galloyl-β-D-glucose (PGG) and 1,2,3,6-tetra-O-galloyl-β-D-glucose (TGG) showed good inhibitory activities with IC50 values ranging from 1.33 to 27.37 μM, and affinity with KD values ranging from 0.442 to 0.776 μM. Satisfactorily, both PGG and TGG display antiviral activity in vitro with EC50 values ranging from 3.20 to 37.29 μM, suggesting as the promising candidates against SARS-CoV-2. In molecular dynamics simulation study, the complexes of Mpro-PGG, Mpro-TGG, PLpro-PGG, and PLpro-TGG exhibited stability over 500 ns period, unveiling the potential interactions.ConclusionPGG and TGG are the promising dual-target inhibitors of SARS-CoV-2, which may avoid drug resistance and have a good development prospect. The outcomes of this study provide an effective strategy to systematically explore the antiviral bioactive compounds from Chebulae Fructus.

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Comprehensive Review on Fruit of Terminalia chebula: Traditional Uses, Phytochemistry, Pharmacology, Toxicity, and Pharmacokinetics

Wang,

Zhang,

Wang

et al. 2024

Molecules

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Terminalia chebula Retz., known for its dried fruit, namely Chebulae Fructus, is a medicinal plant with a long-standing global reputation, which was initially recognized for its therapeutic properties during the Jin Dynasty. This review consolidates current knowledge on the traditional uses, phytochemistry, pharmacological properties, toxicity, and pharmacokinetics of Chebulae Fructus, highlighting its clinical significance and the promising therapeutic potential of its compounds. To date, studies have identified approximately 149 compounds within the plant, including tannins, phenolic acids, lignans, triterpenes, flavonoids, and volatiles. These compounds confer a broad spectrum of biological activities in vitro and in vivo, such as antioxidant, anti-inflammatory, antiviral, anticancer, antibacterial, hepatoprotective, nephroprotective, neuroprotective, and anti-diabetic, some of which are already integrated into clinical practice. However, despite substantial advancements, considerable gaps remain in understanding the complete mechanisms of action, pharmacokinetics, and safety profiles of its extracts and compounds. This paper advocates for enhanced focus on these areas to fully elucidate the therapeutic capacities and facilitate the clinical application of Chebulae Fructus. This comprehensive analysis not only reinforces the ethnopharmacological significance of Chebulae Fructus but also lays a foundation for future pharmacological explorations.

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Global Profiling of the Antioxidant Constituents in Chebulae Fructus Based on an Integrative Strategy of UHPLC/IM-QTOF-MS, MS/MS Molecular Networking, and Spectrum-Effect Correlation

Cited by 3 publications

References 42 publications

Study on Quality Characteristic of Chebulae Fructus and Its Adulterants and Degradation Pathway of Hydrolyzable Tannins

Study on Quality Characteristic of Chebulae Fructus and Its Adulterants and Degradation Pathway of Hydrolyzable Tannins

High-throughput screening of dual-target inhibitors for SARS-CoV-2 main protease and papain-like protease from Chebulae Fructus: in silico prediction and experimental verification

Comprehensive Review on Fruit of Terminalia chebula: Traditional Uses, Phytochemistry, Pharmacology, Toxicity, and Pharmacokinetics

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