Bioassay-guided and DeepSAT + SMART-driven identification of hepatoprotective phenolics from the fruits of Phyllanthus emblica

IF 2.5 3区医学 Q3 CHEMISTRY, MEDICINAL

Fitoterapia Pub Date : 2025-03-11 DOI:10.1016/j.fitote.2025.106475

Zhenzhen Liang , Sheng Li , Hui Wang , Ziyi Tang , Bodou Zhang , Yinling Wei , Yun Huang , Ning Li , Yu Zhang

{"title":"Bioassay-guided and DeepSAT + SMART-driven identification of hepatoprotective phenolics from the fruits of Phyllanthus emblica","authors":"Zhenzhen Liang , Sheng Li , Hui Wang , Ziyi Tang , Bodou Zhang , Yinling Wei , Yun Huang , Ning Li , Yu Zhang","doi":"10.1016/j.fitote.2025.106475","DOIUrl":null,"url":null,"abstract":"<div><div>To explore potential protective effects of natural products against alcohol-induced liver disease, a bioactivity-driven approach and HSQC-based DeepSAT and SMART were employed. Twelve phenolics, including four previously uncharacterized compounds (1–4), were identified from the fruits of Phyllanthus emblica. Their structures were elucidated as gallic acid analogs through comprehensive spectroscopic analysis, including HRESIMS and NMR methods. Network pharmacology predicted that compounds 1–12 may target on AKT1, TNF, and NFKB1, with potential to improve alcohol-induced liver injury, as suggested by Swiss Target Prediction. Compounds 1–4, 6, 8, and 9 exhibited significant protective effects against alcohol-induced liver damage in NCTC-1469 cells at a concentration of 20 μg/mL. Notably, compound 4 was found to exert its anti-alcoholic liver injury effect via the TLR4/NF-κB signaling pathway.</div></div>","PeriodicalId":12147,"journal":{"name":"Fitoterapia","volume":"182 ","pages":"Article 106475"},"PeriodicalIF":2.5000,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fitoterapia","FirstCategoryId":"3","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0367326X25001005","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}

引用次数: 0

Abstract

To explore potential protective effects of natural products against alcohol-induced liver disease, a bioactivity-driven approach and HSQC-based DeepSAT and SMART were employed. Twelve phenolics, including four previously uncharacterized compounds (1–4), were identified from the fruits of Phyllanthus emblica. Their structures were elucidated as gallic acid analogs through comprehensive spectroscopic analysis, including HRESIMS and NMR methods. Network pharmacology predicted that compounds 1–12 may target on AKT1, TNF, and NFKB1, with potential to improve alcohol-induced liver injury, as suggested by Swiss Target Prediction. Compounds 1–4, 6, 8, and 9 exhibited significant protective effects against alcohol-induced liver damage in NCTC-1469 cells at a concentration of 20 μg/mL. Notably, compound 4 was found to exert its anti-alcoholic liver injury effect via the TLR4/NF-κB signaling pathway.

Abstract Image

查看原文本刊更多论文

为了探索天然产品对酒精引起的肝病的潜在保护作用，我们采用了一种生物活性驱动方法和基于 HSQC 的 DeepSAT 和 SMART。研究人员从白花蛇舌草的果实中鉴定出了 12 种酚类化合物，其中包括 4 种之前未表征的化合物（1-4）。通过全面的光谱分析，包括 HRESIMS 和 NMR 方法，这些化合物的结构被阐明为没食子酸类似物。网络药理学预测，1-12 号化合物可能以 AKT1、TNF 和 NFKB1 为靶点，具有改善酒精诱导的肝损伤的潜力。在浓度为 20 μg/mL 的 NCTC-1469 细胞中，化合物 1-4、6、8 和 9 对酒精诱导的肝损伤具有显著的保护作用。值得注意的是，化合物 4 是通过 TLR4/NF-κB 信号通路发挥抗酒精性肝损伤作用的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Fitoterapia 医学-药学

CiteScore

5.80

自引率

2.90%

发文量

198

审稿时长

1.5 months

期刊介绍： Fitoterapia is a Journal dedicated to medicinal plants and to bioactive natural products of plant origin. It publishes original contributions in seven major areas: 1. Characterization of active ingredients of medicinal plants 2. Development of standardization method for bioactive plant extracts and natural products 3. Identification of bioactivity in plant extracts 4. Identification of targets and mechanism of activity of plant extracts 5. Production and genomic characterization of medicinal plants biomass 6. Chemistry and biochemistry of bioactive natural products of plant origin 7. Critical reviews of the historical, clinical and legal status of medicinal plants, and accounts on topical issues.