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Network pharmacology-integrated molecular docking and experimental validation: Unveiling the protective mechanism of sanhuang guben zhike formula in chronic obstructive pulmonary disease 网络药理学整合分子对接与实验验证:揭示三黄固本止咳方对慢性阻塞性肺疾病的保护机制
Pub Date : 2025-12-02 DOI: 10.1016/j.prmcm.2025.100733
Hongyan Lin , Chaofan Pang , Mengmeng Liu , Yiwei Huang , Xinru Xia , Yaqi Xu , Wenxue Sun , Hongxia Zhang

Introduction

SanHuang Guben Zhike Formula (SHGBZKF) is a classical herbal prescription for pulmonary diseases, but its material basis and mechanisms in chronic obstructive pulmonary disease (COPD) are poorly understood. This study investigated its active ingredients and therapeutic mechanisms in COPD via network pharmacology, molecular docking, kinetic simulation, and in vitro experiments.

Methods

Active ingredients of SHGBZKF were screened using TCMSP and SwissADME. COPD-related targets were retrieved from DisGeNET and others, with overlapping targets identified. Core targets were screened via Cytoscape-constructed PPI networks; GO/KEGG analyses used Metascape. Ligand-receptor binding was evaluated by AutoDock Vina 1.1.2, and complex stability verified via GROMACS. β-sitosterol’s effects were validated in CSE-induced COPD cells.

Results

A total of 120 active ingredients and 208 common targets with COPD were identified, including core targets STAT3, AKT1, EGFR. KEGG showed activated PI3K-AKT and EGFR pathways. β-sitosterol had optimal binding energies with AKT1 (ΔG=-10.8 kcal/mol) and EGFR (ΔG= -9.7 kcal/mol), with stable complexes confirmed. It inhibited EGFR, AKT, MAPK pathways, exerting therapeutic effects in CSE-induced cells.

Discussion

SHGBZKF may alleviate COPD progression by synergistically regulating EGFR, AKT, and MAPK signaling pathways through components such as β-sitosterol. Our research first uncovered the molecular mechanism underlying the therapeutic effect of SHGBZKF on respiratory diseases, and this finding is anticipated to lay a theoretical foundation for the clinical use of SHGBZKF.
摘要三黄固本止咳方是治疗肺部疾病的经典中药方剂,但其治疗慢性阻塞性肺疾病(COPD)的物质基础和机制尚不清楚。本研究通过网络药理学、分子对接、动力学模拟、体外实验等手段探讨其在COPD中的有效成分及治疗机制。方法采用TCMSP法和SwissADME法对SHGBZKF的有效成分进行筛选。从DisGeNET等网站检索copd相关靶点,发现重叠靶点。通过cytoscape构建的PPI网络筛选核心靶点;GO/KEGG分析使用metscape。通过AutoDock Vina 1.1.2评估配体与受体的结合,并通过GROMACS验证配合物的稳定性。β-谷甾醇的作用在cse诱导的COPD细胞中得到证实。结果共鉴定出120种有效成分和208种COPD常见靶点,包括核心靶点STAT3、AKT1、EGFR。KEGG显示活化的PI3K-AKT和EGFR通路。β-谷甾醇与AKT1 (ΔG=-10.8 kcal/mol)和EGFR (ΔG= -9.7 kcal/mol)的结合能最佳,配合物稳定。抑制EGFR、AKT、MAPK通路,对cse诱导的细胞发挥治疗作用。shgbzkf可能通过β-谷甾醇等成分协同调节EGFR、AKT和MAPK信号通路,从而缓解COPD进展。我们的研究首次揭示了SHGBZKF治疗呼吸系统疾病的分子机制,这一发现有望为SHGBZKF的临床应用奠定理论基础。
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引用次数: 0
Chinese herbal medicine Quxie formula inhibits colon cancer liver metastasis through modulating gut Actinobacteria induced apoptosis and anti-cancer immunity 中药祛邪方通过调节肠道放线菌诱导的细胞凋亡和抗癌免疫抑制结肠癌肝转移
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100724
Yunzi Yan , Bo Feng , Jake Mao , Chunhui Ning , Yufei Yang , Lingyun Sun

Objective

Liver metastasis is the leading cause of mortality in colon cancer patients. Traditional Chinese herbal medicine Quxie formula (QX) has been shown to prolong survival, improve immune function and modulate the gut microbiome, particularly increasing Actinobacteria in metastatic colorectal cancer (mCRC) patients. However, the mechanism remains unclear.

Methods

In Vitro, QX-containing serum was extracted from rats and used to culture three Actinobacteria strains: Bifidobacterium adolescentis (B. a.), Streptomyces carpaticus, and Bacillus. After screening for bacterial growth, QX-B. a. co-culture products were applied to HCT-116 cells to assess apoptosis and apoptosis-related protein expression. Caspase3, Caspase8, and Caspase9 pathways were blocked to further investigate apoptosis mechanisms. We then established a CT-26 liver metastasis mouse model pretreated with cocktail antibiotics, followed by 14-day QX decoction treatment. Liver tissue, immune function, cytokine, and gut microbiome were analyzed using Western blotting (WB), flow cytometry analysis, ELISA and 16S rRNA sequencing, respectively.

Results

In Vitro, QX-containing serum significantly promoted B. a. proliferation, and the QX-B. a. co-culture products induced higher apoptosis rates in HCT-116 cells than controls. WB results showed increased expression of Caspase3, Caspase8, Caspase9, Bax, and Bid, and decreased Bcl-2 expression in QX-B. a. co-culture groups. Blocking Caspase3, Caspase8, and Caspase9 significantly reduced apoptosis, confirming the Bcl-2/Bax pathway’s involvement. In Vivo, 10 mg, 15 mg, and 20 mg daily QX treatment significantly reduced liver metastasis tumor burden. QX treatment increased gut Actinobacteria, Bacteroidetes, and Firmicutes abundance compared to model groups. QX significantly enhanced the protein expression of Caspase3, Caspase8 and Caspase9 in liver metastatic tissues. Compared to model group, QX could significantly enhance the proportion of CD8+, expression of TNF-α and IFN-γ in peripheral blood. In liver metastatic tissue, QX could restore the NK cells’ ability of targeting and killing cancer cells. Through UPLC-Q-TOF-MSE analysis, 69 molecular compounds were preliminarily identified in the decoction of QX and medicated serum.

Conclusion

This study provides new insights into the gut microbiome-mediated anti-cancer effects of QX, warranting further investigation into its active components and therapeutic mechanism.
目的肝癌转移是结肠癌患者死亡的主要原因。中药祛泻方(QX)已被证明可以延长转移性结直肠癌(mCRC)患者的生存期,提高免疫功能,调节肠道微生物群,特别是增加放线菌群。然而,其机制尚不清楚。方法体外提取含qx的大鼠血清,培养3株放线菌:青少年双歧杆菌(b.a .)、carpaticus链霉菌和芽孢杆菌。筛选细菌生长后,QX-B。a.共培养产物应用于HCT-116细胞,评估细胞凋亡和凋亡相关蛋白的表达。阻断Caspase3、Caspase8和Caspase9通路,进一步研究凋亡机制。建立CT-26肝转移小鼠模型,先用鸡尾酒抗生素预处理,再用芪x汤治疗14 d。分别采用Western blotting (WB)、流式细胞术、ELISA和16S rRNA测序分析肝组织、免疫功能、细胞因子和肠道微生物组。结果在体外,含qx血清能显著促进B. a.的增殖;a.共培养产物诱导HCT-116细胞的凋亡率高于对照组。WB结果显示,QX-B中Caspase3、Caspase8、Caspase9、Bax、Bid表达增加,Bcl-2表达降低。A.共同文化群体。阻断Caspase3、Caspase8和Caspase9显著减少凋亡,证实了Bcl-2/Bax通路的参与。在体内,每日10mg、15mg和20mg QX治疗可显著减轻肝转移瘤负担。与模型组相比,QX治疗增加了肠道放线菌、拟杆菌门和厚壁菌门的丰度。QX显著提高了肝转移组织中Caspase3、Caspase8和Caspase9蛋白的表达。与模型组比较,芪x能显著提高大鼠外周血CD8+比例、TNF-α、IFN-γ的表达。在肝转移组织中,QX可以恢复NK细胞靶向和杀伤癌细胞的能力。通过UPLC-Q-TOF-MSE分析,初步鉴定出69个分子化合物。结论本研究为QX的肠道微生物介导的抗癌作用提供了新的认识,值得进一步研究其有效成分和治疗机制。
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引用次数: 0
Retraction notice to “Inhibition of oxido-inflammatory and apoptotic pathway is involved in the protective effect of Ginkgo biloba supplement in cyclosporine-A induced vascular dysfunction in Wistar rat” [Pharmacological Research – Modern Chinese Medicine 7 (2023) 100252] “银杏叶补充剂对环孢素a诱导Wistar大鼠血管功能障碍的保护作用涉及氧化-炎症和凋亡途径的抑制”撤回通知[药理学研究-现代中药7 (2023)100252]
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100704
Jerome Ndudi Asiwe , Simon Irikefe Ovuakporaye , Benneth Ben-Azu , Jamil Usman Dauda , Vincent-Junior Onoriode Igben , Endurance Efe Ahama , Ehizokhale Santos Ehebha , Vincent Ugochukwu Igbokwe
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引用次数: 0
Phytochemical composition and pharmacological activities of centranthera grandiflora benth.: A brief review 桔梗植物化学成分及药理活性研究。:简要回顾
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100727
Sina Cun, Xin Li, Zhenjuan Duan, Kezhen Qi, Xiaoyun Pu

Introduction

Centranthera grandiflora Benth. (C. grandiflora Benth.) (大花胡麻草) is an important medicinal plant with edible varieties. It is widely used as a folk Chinese medicine in Honghe Prefecture, Yunnan Province, known for its effects in reducing swelling, dissipating stasis, promoting blood circulation, and alleviating pain. It is often used to treat injuries, high fever in children and irregular menstruation.

Aim of the review

This paper reviews the research progress on the chemical constituents and pharmacological effects of C. grandiflora Benth. to provide a basis for further research and development of its medicinal value.

Methods

The relevant reports of chemical composition and pharmacological effects of C. grandiflora Benth. were collected from various academic databases and search engines, including Google Scholar, PubMed, CNKI, Wanfang and CQVIP.

Results

This study reviewed the chemical composition and pharmacological activities of C. grandiflora Benth. in vitro and in vivo studies indicate that C. grandiflora Benth. and its major bioactive constituents (iridoid glycosides) exhibit diverse pharmacological properties, including anti-myocardial ischemia, anticoagulant, anti-inflammatory, antioxidant, anticancer, antimicrobial, and hepatoprotective effects.

Discussion

Therefore, to facilitate the exploration and utilization of C. grandiflora Benth. resources, comprehensive investigations into the chemical composition and pharmacological properties of its remaining constituents are essential. This includes elucidating structure-activity relationships and mechanisms of action for its diverse constituents, thereby facilitating clinical applications and enhancing therapeutic efficacy.
桔梗花;(桔梗)是一种重要的药用植物,有食用品种。它是云南省红河地区广泛使用的一种民间中药,以其消肿、化瘀、活血、止痛的功效而闻名。它常用于治疗受伤、儿童高烧和月经不调。本文综述了桔梗的化学成分和药理作用的研究进展。为进一步研究和开发其药用价值提供依据。方法相关文献报道了桔梗的化学成分及药理作用。数据来源于谷歌Scholar、PubMed、CNKI、万方、CQVIP等多个学术数据库和搜索引擎。结果对桔梗的化学成分和药理活性进行了综述。离体和体内研究表明,桔梗属植物具有良好的抗氧化活性。其主要生物活性成分(环烯醚萜苷)具有多种药理作用,包括抗心肌缺血、抗凝血、抗炎、抗氧化、抗癌、抗菌和保肝作用。因此,为更好地开发利用桔梗属植物。资源,全面调查其剩余成分的化学成分和药理学性质是必不可少的。这包括阐明其多种成分的构效关系和作用机制,从而促进临床应用和提高治疗效果。
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引用次数: 0
Phenolic content, antioxidant activities and antibacterial effects of Antidesma thwaitesianum Mull. Arg. extracts 白刺菊酚类物质含量、抗氧化活性及抗菌作用。参数。提取
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100725
Naruwat Pakdee, Ronnachai Poowanna

Introduction

Antidesma thwaitesianum (Chinese name: 小斑五月茶, Pinyin: xiǎo yè wǔ yuè chá), taxonomically associated with its synonym Antidesma puncticulatum is a fruit rich in phenolic compounds known for their health benefits as well as their antibacterial and antioxidant activities. This study aimed to analyze the phenolic compound content and antioxidant activity of A. thwaitesianum extracts, as well as to investigate their inhibitory effects on the growth of Eschrichia coli, Aeromonas hydrophila, Bacillus spp. and Proteus mirabilis.

Methods

The extracts were prepared by freshly squeezing the fruits and using 95 % ethanol as a solvent. The phenolic compound content was analyzed using the Folin - Ciocalteu method. Antioxidant activity was assessed using the DPPH assay, while antibacterial activity was evaluated using the disc diffusion method, minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC).

Results

The results showed that A. thwaitesianum black fruit extract exhibited the highest total phenolic content (116.48 ± 2.8 mg GAE/g), while the strongest antioxidant activity (IC50 = 79.27 ± 1.88 mg/mL) occurred in red fruit water extract. whereas the red fruit ethanolic extract showed the strongest antibacterial activity with MIC values ranging from 0.98 - 250 µg/mL against tested bacteria.

Discussion

Ethanol extracts of A. thwaitesianum especially from black fruits, contained higher phenolic content, while red fruit water extracts showed the strongest antioxidant activity and red fruit ethanol extracts exhibited the most potent antibacterial effects. These results highlight the potential of A. thwaitesianum as a natural source of antioxidant and antibacterial agents for functional food and phytopharmaceutical applications.
IntroductionAntidesma thwaitesianum(中文名字:小斑五月茶,拼音:xiǎ你们wǔ曰cha),分类学的与它的同义词Antidesma puncticulatum水果富含酚类化合物出名的是他们的健康福利以及抗菌和抗氧化活性。本研究旨在分析荆芥提取物的酚类化合物含量和抗氧化活性,并研究其对大肠杆菌、嗜水气单胞菌、芽孢杆菌和奇异变形杆菌生长的抑制作用。方法采用鲜榨法,以95%乙醇为溶剂制备提取液。用Folin - Ciocalteu法分析了酚类化合物的含量。采用DPPH法测定其抗氧化活性,采用圆盘扩散法、最小抑菌浓度(MIC)和最小杀菌浓度(MBC)测定其抑菌活性。结果黑果提取物的总酚含量最高(116.48±2.8 mg GAE/g),红果水提取物的抗氧化活性最强(IC50 = 79.27±1.88 mg/mL)。红果乙醇提取物的抑菌活性最强,MIC值为0.98 ~ 250µg/mL。讨论乙醇提取物的酚类物质含量较高,尤其是黑色水果提取物,而红色水果水提取物的抗氧化活性最强,而红色水果乙醇提取物的抗菌作用最强。这些结果突出了草属植物作为功能性食品和植物药物中抗氧化剂和抗菌剂的天然来源的潜力。
{"title":"Phenolic content, antioxidant activities and antibacterial effects of Antidesma thwaitesianum Mull. Arg. extracts","authors":"Naruwat Pakdee,&nbsp;Ronnachai Poowanna","doi":"10.1016/j.prmcm.2025.100725","DOIUrl":"10.1016/j.prmcm.2025.100725","url":null,"abstract":"<div><h3>Introduction</h3><div><em>Antidesma thwaitesianum</em> (Chinese name: 小斑五月茶, Pinyin: xiǎo yè wǔ yuè chá), taxonomically associated with its synonym <em>Antidesma puncticulatum</em> is a fruit rich in phenolic compounds known for their health benefits as well as their antibacterial and antioxidant activities. This study aimed to analyze the phenolic compound content and antioxidant activity of <em>A. thwaitesianum</em> extracts, as well as to investigate their inhibitory effects on the growth of <em>Eschrichia coli, Aeromonas hydrophila, Bacillus</em> spp. and <em>Proteus mirabilis</em>.</div></div><div><h3>Methods</h3><div>The extracts were prepared by freshly squeezing the fruits and using 95 % ethanol as a solvent. The phenolic compound content was analyzed using the Folin - Ciocalteu method. Antioxidant activity was assessed using the DPPH assay, while antibacterial activity was evaluated using the disc diffusion method, minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC).</div></div><div><h3>Results</h3><div>The results showed that <em>A. thwaitesianum</em> black fruit extract exhibited the highest total phenolic content (116.48 ± 2.8 mg GAE/g), while the strongest antioxidant activity (IC<sub>50</sub> = 79.27 ± 1.88 mg/mL) occurred in red fruit water extract. whereas the red fruit ethanolic extract showed the strongest antibacterial activity with MIC values ranging from 0.98 - 250 µg/mL against tested bacteria.</div></div><div><h3>Discussion</h3><div>Ethanol extracts of <em>A. thwaitesianum</em> especially from black fruits, contained higher phenolic content, while red fruit water extracts showed the strongest antioxidant activity and red fruit ethanol extracts exhibited the most potent antibacterial effects. These results highlight the potential of <em>A. thwaitesianum</em> as a natural source of antioxidant and antibacterial agents for functional food and phytopharmaceutical applications.</div></div>","PeriodicalId":101013,"journal":{"name":"Pharmacological Research - Modern Chinese Medicine","volume":"17 ","pages":"Article 100725"},"PeriodicalIF":0.0,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145623889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unveiling the pharmacological promise of Tamarix chinensis Lour: An integrative review of phytochemical constituents, therapeutic potentials, and mechanistic pathways 揭示柽柳的药理前景:植物化学成分、治疗潜力和机制途径的综合综述
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100722
Muhammad Tariq Saeed , Jinghao Zhao , Hassan Mohamed , Tahira Naz , Bushra Iqbal , Asmaa S. Ramadan , Hafiz Muhammad Saleem Akhtar , Molalign Assefa , Hina Khalid , Yuanda Song , Wenlong Sun

Introduction

Tamarix chinensis Lour (TCL) is a known arid plant belonging to the family Tamaricaceae, widely distributed near the Yellow River Delta, northeastern Shandong Province of China. The researchers have mainly focused on heat and salt alkaline resistance properties of TCL, but recently, it has gained significant attention for its wide range of pharmacological and therapeutically bioactive ingredients. The flavonoids, phenolics, terpenoids, volatiles, and other miscellaneous compounds are vital bioactive substances that demonstrate hepatoprotective, antioxidant, anti-inflammatory, cardio-protective, lung protection, anticancer, anti-complement, antidiabetic, neurological protection, and other bioactivities. This comprehensive review summarized the traditional medicinal uses, phytochemistry, therapeutic potential, and mechanistic insights, consolidating the current research on the medicinal potential of TCL.

Methods

The information about TCL was collected from different reliable scholarly resources, like Chinese digital library, Google Scholar, Science Direct, and PubMed. Molecular docking was used to predict the interaction between six major compounds (Ellagic acid, Gallic acid, Isorhamnetin, Kaempferol, Quercetin, and Tamarixetin) and four target proteins, tumor necrosis factor (TNF-α), interleukin 6 (IL-6), nuclear factor erythroid 2-related factor 2 (Nrf2), and peroxisome proliferator-activated receptor alpha (PPARα).

Results

These compounds demonstrated a significant binding affinity to TNF-alpha and ellagic acid showed bonding with IL-6 and showed the potential effects as antitumor and anti-inflammatory.

Conclusion

There is a critical need to deepen the understanding of the mechanisms of therapeutic properties underlying TCL efficacy and to establish robust quality standards and regulatory frameworks that ensure safety comparable to that of Western pharmaceuticals. The current evidence on the pharmacological properties of this plant explores that this plant could be a hopeful contender for drug development.
柽柳(tamarix chinensis Lour, TCL)是柽柳科(Tamaricaceae)一种已知的干旱植物,广泛分布在中国山东省东北部黄河三角洲附近。近年来,人们对TCL的研究主要集中在其耐高温、耐盐碱的特性上,但由于其广泛的药理和治疗生物活性成分而引起了人们的广泛关注。黄酮类、酚类、萜类、挥发物等杂类化合物是重要的生物活性物质,具有保肝、抗氧化、抗炎、保心、保肺、抗癌、抗补体、抗糖尿病、神经保护等生物活性。本文对其传统药用、植物化学、治疗潜力和作用机制等方面进行了综述,进一步完善了目前对其药用潜力的研究。方法通过中国数字图书馆、b谷歌Scholar、Science Direct、PubMed等可靠的学术资源收集TCL相关信息。利用分子对接预测六种主要化合物(鞣花酸、没食子酸、异鼠李素、山奈酚、槲皮素和他玛西汀)与肿瘤坏死因子(TNF-α)、白细胞介素6 (IL-6)、核因子红系2相关因子2 (Nrf2)和过氧化物酶体增殖物激活受体α (PPARα)的相互作用。结果这些化合物与tnf - α有明显的结合作用,鞣花酸与IL-6有明显的结合作用,具有抗肿瘤和抗炎的潜在作用。我们迫切需要加深对TCL疗效背后的治疗特性机制的理解,并建立健全的质量标准和监管框架,以确保其安全性与西药相当。目前对该植物药理特性的研究表明,该植物有望成为药物开发的有力竞争者。
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引用次数: 0
Gas chromatography–mass spectrometry (GC–MS) analysis and high-performance thin-layer chromatography (HPTLC) fingerprinting profile of petroleum ether extract of Laurus nobilis Linn. (Yue Gui Ye) leaves 金桂花石油醚提取物气相色谱-质谱分析及高效薄层色谱指纹图谱研究。(月桂叶)叶子
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100728
Aishwarya R. Chavan , Omkar S. Ghatge , Roshan R. Kamble , Manish S. Kondawar
<div><h3>Background</h3><div><em>Laurus nobilis Linn. (Lauraceae),</em> commonly known as Bay Laurel and referred to as Yue Gui Ye in Traditional Chinese Medicine (TCM), has been used for centuries as a culinary spice and a therapeutic herb. It is reputed for its carminative, antiseptic, and anti-inflammatory actions and for promoting digestion and circulation of Qi. Despite widespread usage, the systematic chemical profiling of its non-polar (petroleum ether) extracts remains limited, which constrains standardization efforts and pharmacological validation. Previous studies have largely focused on essential oils obtained by steam distillation, leaving a knowledge gap regarding semi-volatile components uniquely extractable in petroleum ether.</div></div><div><h3>Objective</h3><div>To establish chromatographic fingerprints and to identify major volatile and semi-volatile compounds in the petroleum ether extract of L. nobilis leaves, thereby supporting its quality control and ethnopharmacological relevance. Additionally, to compare the detected compounds with previous literature to identify newly reported and previously confirmed phytoconstituents.</div></div><div><h3>Methods</h3><div>Fresh L. nobilis leaves were collected, authenticated, and extracted using petroleum ether (40–60°C) via Soxhlet apparatus. The extract was analyzed by HPTLC using silica gel 60 F₂₅₄ plates and scanned at 366 nm, and by GC–MS using a Shimadzu TQ-8050 HS20 system. Compounds were identified using NIST 2020 library data. Literature between 2010–2024 was systematically reviewed using PubMed, Scopus, and Google Scholar to determine the novelty or previously reported nature of each compound.</div></div><div><h3>Results</h3><div>The HPTLC fingerprint displayed eight major peaks, confirming chemical diversity. GC–MS analysis identified twenty-nine volatile compounds dominated by α-pinene (32.38%), o-cymene (20.06%), γ-terpinene (9.83%), and β-myrcene (7.94%). Comparison with earlier studies revealed that key monoterpenes including α-pinene, β-myrcene, limonene, linalool, and γ-terpinene have been consistently reported in essential oils and organic extracts. However, six detected semi-volatile compounds (tetradecane, hexadecane, pentadecene isomer, benzaldehyde derivative, phytol acetate, and a minor sesquiterpene oxide) appear newly reported for petroleum ether extracts, indicating chemotype broadening beyond essential-oil profiles. Replicate analysis showed less than 2% RSD, confirming analytical consistency.</div></div><div><h3>Conclusion</h3><div>A chemical fingerprint of Yue Gui Ye was established using GC–MS and HPTLC. The findings confirm the predominance of α-pinene and o-cymene reported extensively in earlier literature, while also highlighting several newly detected constituents unique to petroleum ether extraction. This comparative profiling enhances the understanding of L. nobilis phytochemical diversity and provides reference data for herbal standardization in Trad
背景:劳伦斯·诺比里斯·林。月桂(月桂科),俗称月桂,在中医中被称为月桂叶,几个世纪以来一直被用作烹饪香料和治疗草药。它以其驱风、杀菌、抗炎、促进消化和气血循环而闻名。尽管广泛使用,其非极性(石油醚)提取物的系统化学分析仍然有限,这限制了标准化工作和药理学验证。以前的研究主要集中在通过蒸汽蒸馏获得的精油上,对石油醚中可提取的半挥发性成分缺乏了解。目的建立白芨叶石油醚提取物的色谱指纹图谱,鉴定其主要挥发性和半挥发性成分,为白芨叶石油醚提取物的质量控制和民族药理学研究提供依据。此外,将检测到的化合物与以前的文献进行比较,以确定新报道的和以前确认的植物成分。方法采集新鲜白头草叶片,鉴定后用石油醚(40 ~ 60℃)索氏提取。采用硅胶60f₂₅₄板进行HPTLC分析,并在366nm处进行扫描,并使用岛津TQ-8050 HS20系统进行GC-MS分析。化合物鉴定使用NIST 2020数据库数据。2010-2024年间的文献通过PubMed、Scopus和谷歌Scholar进行系统综述,以确定每种化合物的新颖性或先前报道的性质。结果hplc指纹图谱显示8个主峰,证实了药材的化学多样性。GC-MS分析鉴定出29种挥发性化合物,主要为α-蒎烯(32.38%)、o-伞花烯(20.06%)、γ-萜烯(9.83%)和β-月桂烯(7.94%)。与早期的研究比较发现,在精油和有机提取物中,α-蒎烯、β-月桂烯、柠檬烯、芳樟醇和γ-萜烯等关键单萜烯一直被报道。然而,在石油醚提取物中发现了六种新发现的半挥发性化合物(十四烷、十六烷、十五烯异构体、苯甲醛衍生物、乙酸叶绿醇和少量的倍半萜氧化物),这表明化学型超出了精油的范围。重复分析RSD小于2%,证实了分析结果的一致性。结论采用气相色谱-质谱联用和高效液相色谱联用建立了乐桂叶的化学指纹图谱。研究结果证实了早期文献中广泛报道的α-蒎烯和o-聚伞烃的优势,同时也突出了石油醚提取中新发现的几种独特成分。该比较图谱的建立有助于加深对白羊草植物化学多样性的认识,为中草药标准化和植物药物研究提供参考数据。
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引用次数: 0
Mechanistic insights of Sargassum polycystum fatty oil compounds in cutaneous melanoma: in vitro, metabolomics guided-network pharmacology, molecular docking and dynamics approach 马尾藻多囊脂肪油化合物在皮肤黑色素瘤中的作用机制:体外、代谢组学引导网络药理学、分子对接和动力学方法
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100723
Anggit Listyacahyani Sunarwidhi , Agung Endro Nugroho , Sri Widyastuti , Ekowati Chasanah , Ari Hernawan , Eka Sunarwidhi Prasedya

Background

Cutaneous melanoma remains a global health issue. While lipid-rich oils have long been used in Traditional Chinese Medicine (TCM) for cancer therapy, brown macroalgae Sargassum also provide lipid derivative compounds with therapeutic potential, including in the modulation of skin diseases. However, the molecular mechanisms of fatty oil compounds from Sargassum species, such as Sargassum polycystum, in relation to cutaneous melanoma remain unexplored.

Methods

UHPLC-HRMS-based untargeted metabolomics was performed to identify the compounds in Sargassum polycystum hexane oil extract (HOE). Identified compounds were then subjected to computational analysis, including network pharmacology analysis, followed by molecular docking (Autodock Vina), molecular dynamics (GROMACS), and GO/KEGG enrichment analysis (DAVID and KEGG mapper). Finally, in vitro anti-oxidant analysis using DPPH assay and B16-F10 melanoma cytotoxic analysis using Resazurin assay were also performed.

Results

Untargeted metabolomics identified 62 drug-like compounds predicted to interact with cutaneous melanoma-related targets. Computational analysis identified Dormatinone, a sterol with strong affinity for PTPN11, an essential oncogenic gene and immune regulator in cutaneous melanoma. Enrichment analysis revealed the role of Sargassum polycystum HOE compounds in oncogenic signaling and immune regulation, while in vitro assays confirmed the extract’s anti-oxidant (IC50 = 0.847 ± 0.02mg/mL) and B16-F10 melanoma cytotoxic activity (IC50 = 0.480 ± 0.0014mg/mL).

Conclusion

These findings indicate the potential of Sargassum polycystum HOE as a sterol-rich extract with anti-cutaneous melanoma activity, providing a basis for further drug development.
皮肤黑色素瘤仍然是一个全球性的健康问题。虽然富含脂质的油长期以来一直被用于传统中医(TCM)的癌症治疗,但褐藻马尾藻也提供具有治疗潜力的脂类衍生物化合物,包括调节皮肤疾病。然而,来自马尾藻物种(如马尾藻)的脂肪油化合物与皮肤黑色素瘤的分子机制仍未被探索。方法采用hplc - hrms非靶向代谢组学方法对马尾藻己烷油提取物(HOE)中的化合物进行鉴定。然后对鉴定出的化合物进行计算分析,包括网络药理学分析,随后进行分子对接(Autodock Vina)、分子动力学(GROMACS)和GO/KEGG富集分析(DAVID和KEGG mapper)。最后,用DPPH法进行体外抗氧化分析,用Resazurin法进行B16-F10黑色素瘤细胞毒性分析。结果靶向代谢组学鉴定出62种与皮肤黑色素瘤相关靶点相互作用的药物样化合物。计算分析确定了Dormatinone,一种与PTPN11有很强亲和力的甾醇,PTPN11是皮肤黑色素瘤的重要致癌基因和免疫调节因子。富集分析揭示了马尾藻多囊藻HOE化合物在肿瘤信号传导和免疫调节中的作用,体外实验证实其提取物具有抗氧化活性(IC50 = 0.847±0.02mg/mL)和B16-F10黑色素瘤细胞毒活性(IC50 = 0.480±0.0014mg/mL)。结论马尾藻多糖具有抗皮肤黑色素瘤活性,具有丰富甾醇提取物的潜力,为进一步的药物开发提供了基础。
{"title":"Mechanistic insights of Sargassum polycystum fatty oil compounds in cutaneous melanoma: in vitro, metabolomics guided-network pharmacology, molecular docking and dynamics approach","authors":"Anggit Listyacahyani Sunarwidhi ,&nbsp;Agung Endro Nugroho ,&nbsp;Sri Widyastuti ,&nbsp;Ekowati Chasanah ,&nbsp;Ari Hernawan ,&nbsp;Eka Sunarwidhi Prasedya","doi":"10.1016/j.prmcm.2025.100723","DOIUrl":"10.1016/j.prmcm.2025.100723","url":null,"abstract":"<div><h3>Background</h3><div>Cutaneous melanoma remains a global health issue. While lipid-rich oils have long been used in Traditional Chinese Medicine (TCM) for cancer therapy, brown macroalgae Sargassum also provide lipid derivative compounds with therapeutic potential, including in the modulation of skin diseases. However, the molecular mechanisms of fatty oil compounds from Sargassum species, such as <em>Sargassum polycystum</em>, in relation to cutaneous melanoma remain unexplored.</div></div><div><h3>Methods</h3><div>UHPLC-HRMS-based untargeted metabolomics was performed to identify the compounds in <em>Sargassum polycystum</em> hexane oil extract (HOE). Identified compounds were then subjected to computational analysis, including network pharmacology analysis, followed by molecular docking (Autodock Vina), molecular dynamics (GROMACS), and GO/KEGG enrichment analysis (DAVID and KEGG mapper). Finally, in vitro anti-oxidant analysis using DPPH assay and B16-F10 melanoma cytotoxic analysis using Resazurin assay were also performed.</div></div><div><h3>Results</h3><div>Untargeted metabolomics identified 62 drug-like compounds predicted to interact with cutaneous melanoma-related targets. Computational analysis identified Dormatinone, a sterol with strong affinity for PTPN11, an essential oncogenic gene and immune regulator in cutaneous melanoma. Enrichment analysis revealed the role of <em>Sargassum polycystum</em> HOE compounds in oncogenic signaling and immune regulation, while in vitro assays confirmed the extract’s anti-oxidant (IC<sub>50</sub> = 0.847 ± 0.02mg/mL) and B16-F10 melanoma cytotoxic activity (IC<sub>50</sub> = 0.480 ± 0.0014mg/mL).</div></div><div><h3>Conclusion</h3><div>These findings indicate the potential <em>of Sargassum polycystum</em> HOE as a sterol-rich extract with anti-cutaneous melanoma activity, providing a basis for further drug development.</div></div>","PeriodicalId":101013,"journal":{"name":"Pharmacological Research - Modern Chinese Medicine","volume":"17 ","pages":"Article 100723"},"PeriodicalIF":0.0,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Antipsychotic effect of Aegiceras corniculatum (L.) Blanco: Evidence from murine behavioral assays and computational studies 山菖蒲的抗精神病作用布兰科:来自小鼠行为分析和计算研究的证据
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100730
Md. Emam Shikdar , H. M. Shadid Hossain Snigdha , Md. Mohaiminul Islam , Md. Showkoth Akbor , Shahinur Rahman , Prottoy Kumar Debnath , Razina Rouf , Muhammad Torequl Islam , Jamil A Shilpi , Shaikh Jamal Uddin

Introduction

Antipsychotic therapy targets the mesolimbic dopaminergic hyperactivity observed in schizophrenia. Drugs such as olanzapine (Zyprexa) alleviate positive symptoms by suppressing this pathway, although they are often associated with adverse effects, including psychomotor slowing. Notably, In Traditional Chinese Medicine (TCM), Aegiceras corniculatum (蠟燭果;桐花樹) is documented in classical materia medica for treating pain, swelling, rheumatism, asthma, and diabetes. Its traditional role in analgesia and nociception suggests engagement of central pain-modulating pathways, and together with reported neuromodulatory properties, provides a rationale for evaluating its relevance in schizophrenia.

Methods

Ethanolic leaf extract of A. corniculatum (ACEE) was evaluated in dopamine-induced mouse models using marble burying, dust removal, and trained swim tests. Effects were compared with olanzapine (Zyprexa) (OLN-2) and combination treatments. Phytoconstituents were identified via GC–MS, while molecular docking and ADMET profiling assessed interactions with dopamine D₂ receptors, pharmacokinetics, and safety.

Results

Dopamine (DOP-22) significantly increased compulsive behaviors (marble burying: 13.8 ± 1.5 vs. 10.8 ± 1.9 in controls; dust removal: 141.4 ± 9.3 g vs. 107.1 ± 14.3 g, p < 0.05). OLN-2 reduced both (6.0 ± 0.6 marbles; 42.5 ± 4.9 g). ACEE produced dose-dependent reductions (9.3 ± 1.8 and 8.0 ± 1.8 marbles; 87.3 ± 8.4 g and 64.4 ± 11.2 g). Combined ACEE-250 and OLN-2 yielded stronger suppression (5.7 ± 0.8 marbles; 54.2 ± 6.8 g). In the trained swim test, dopamine improved performance (6.8 ± 2.1 s vs. 10.3 ± 1.7 s), while OLN-2 impaired it (18.7 ± 2.4 s). ACEE caused moderate slowing (15.4 ± 1.3 s), suggesting partial preservation of psychomotor function. Docking revealed BOPC as the strongest D₂ ligand (-9.1 kcal/mol), while more abundant compounds (PPD, BEA, MDT) showed moderate affinities with favorable ADMET characteristics.

Conclusion

ACEE demonstrated antipsychotic-like activity through dopaminergic modulation, with an additive effect when combined with OLN-2, and showed a milder impact on psychomotor performance. Supported by traditional use and preliminary modern analyses, A. corniculatum warrants further investigation as a potential complementary source of dopaminergically active compounds.
抗精神病药物治疗的目标是在精神分裂症中观察到的中边缘多巴胺能亢进。奥氮平(再普乐)等药物通过抑制这一途径来缓解阳性症状,尽管它们通常伴有不良反应,包括精神运动减慢。值得注意的是,在中医(TCM)中,羊角草(;)被记录在经典药材中,用于治疗疼痛,肿胀,风湿病,哮喘和糖尿病。它在镇痛和伤害感觉中的传统作用表明中枢疼痛调节通路的参与,以及已报道的神经调节特性,为评估其在精神分裂症中的相关性提供了基本原理。方法采用大理石掩埋法、除尘法和训练游泳法对多巴胺诱导的小鼠模型进行评价。比较奥氮平(再普乐)(OLN-2)及联合治疗的疗效。通过GC-MS鉴定植物成分,分子对接和ADMET分析评估与多巴胺D₂受体的相互作用、药代动力学和安全性。结果多巴胺(dop22)显著增加强迫行为(大理石掩埋组:13.8±1.5比10.8±1.9,除尘组:141.4±9.3 g比107.1±14.3 g, p < 0.05)。OLN-2减少了两者(6.0±0.6 g; 42.5±4.9 g)。ACEE产生剂量依赖性减少(9.3±1.8和8.0±1.8 μ g; 87.3±8.4 g和64.4±11.2 g)。ACEE-250和OLN-2联合抑制效果更强(5.7±0.8弹;54.2±6.8 g)。在训练游泳实验中,多巴胺能提高游泳成绩(6.8±2.1 s vs. 10.3±1.7 s),而OLN-2则能降低游泳成绩(18.7±2.4 s)。ACEE引起中度减慢(15.4±1.3 s),提示精神运动功能部分保留。对接发现BOPC是最强的D₂配体(-9.1 kcal/mol),而更丰富的化合物(PPD, BEA, MDT)表现出中等的亲和力,具有良好的ADMET特性。结论acee通过多巴胺能调节表现出抗精神病样活性,与OLN-2联用具有加性作用,对精神运动表现的影响较轻。在传统用途和初步现代分析的支持下,黄芩作为多巴胺活性化合物的潜在补充来源值得进一步研究。
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引用次数: 0
Retraction notice to “Enhancements of Bcl-2/mTOR/ERK1/2 activities by antioxidant mechanisms confer cardioprotection on Ginkgo biloba supplement against isoprenaline-induced myocardial infarction in rats” [Pharmacological Research – Modern Chinese Medicine 8 (2023) 100293] “银杏叶补充剂通过抗氧化机制增强Bcl-2/mTOR/ERK1/2活性,对异丙肾上腺碱诱导的大鼠心肌梗死具有心脏保护作用”的撤回通知[药理学研究-现代中医药8 (2023)100293]
Pub Date : 2025-12-01 DOI: 10.1016/j.prmcm.2025.100705
Jerome Ndudi Asiwe , Benneth Ben-Azu , Godwin D. Yovwin , Santos Ehizokhale Ehebha , Vincent-Junior Onoriode Igben , Endurance Efe Ahama , Akpevwoghene Agbatutu , Tarela Melish Elias Daubry , Benjamin Oritsemuelebi , Emuesiri Goodies Moke
{"title":"Retraction notice to “Enhancements of Bcl-2/mTOR/ERK1/2 activities by antioxidant mechanisms confer cardioprotection on Ginkgo biloba supplement against isoprenaline-induced myocardial infarction in rats” [Pharmacological Research – Modern Chinese Medicine 8 (2023) 100293]","authors":"Jerome Ndudi Asiwe ,&nbsp;Benneth Ben-Azu ,&nbsp;Godwin D. Yovwin ,&nbsp;Santos Ehizokhale Ehebha ,&nbsp;Vincent-Junior Onoriode Igben ,&nbsp;Endurance Efe Ahama ,&nbsp;Akpevwoghene Agbatutu ,&nbsp;Tarela Melish Elias Daubry ,&nbsp;Benjamin Oritsemuelebi ,&nbsp;Emuesiri Goodies Moke","doi":"10.1016/j.prmcm.2025.100705","DOIUrl":"10.1016/j.prmcm.2025.100705","url":null,"abstract":"","PeriodicalId":101013,"journal":{"name":"Pharmacological Research - Modern Chinese Medicine","volume":"17 ","pages":"Article 100705"},"PeriodicalIF":0.0,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Pharmacological Research - Modern Chinese Medicine
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