- Book学术

发布求助

文献互助智能选刊最新文献

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-03-13 DOI:10.1016/j.molliq.2025.127390

Mehmet Veysi Cetiz , Shakeel Ahmed , Gokhan Zengin , Kouadio Ibrahime Sinan , Gizem Emre , Katija Dolina , Alina Kalyniukova , Abdullahi Ibrahim Uba , Ismail Koyuncu , Ozgur Yuksekdag , Meng-Yao Li

{"title":"Bioinformatic and experimental approaches to uncover the bio-potential of Mercurialis annua extracts based on chemical constituents","authors":"Mehmet Veysi Cetiz , Shakeel Ahmed , Gokhan Zengin , Kouadio Ibrahime Sinan , Gizem Emre , Katija Dolina , Alina Kalyniukova , Abdullahi Ibrahim Uba , Ismail Koyuncu , Ozgur Yuksekdag , Meng-Yao Li","doi":"10.1016/j.molliq.2025.127390","DOIUrl":null,"url":null,"abstract":"<div><div><em>Mercurialis annua</em> (<em>M. annua</em>) is a plant used traditionally in many parts of the world including Spain and Turkey. The present study was designed to investigate the biochemical composition and bioactive properties of <em>M. annua</em> extracts. <em>A</em>ntioxidant capacity was determined by DPPH, ABTS, CUPRAC, FRAP, PBD, and MCA assays, as well as the quantification of total phenolic content (TPC) and total flavonoid content (TFC). Neuroprotective enzymes inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) and antidiabetic potential against tyrosinase, α-amylase and α-glucosidase were also evaluated. The LC-MS-Q-TOF metabolomic analysis of different extracts of <em>M. annua</em> revealed the presence of several important compounds such as quercetin, rutin, kaempferol derivatives, caffeic acid, chlorogenic acid, and ferulic acid. Ethanol extract showed the highest TPC (31.03 ± 1.67 mg GAE/g). The 70 % ethanol/water extract showed excellent antioxidant activity in all assays. Ethanol extract exhibited the highest inhibition against AChE (2.31 ± 0.04 mg GALAE/g) and similar activity against BChE. Ethanol extract demonstrated considerable cytotoxicity in cytotoxicity assays against various cancer cell lines with the lowest IC<sub>50</sub> values for breast (MDA-MB-231) and gastric cancer cells (HGC-27). Network pharmacology analysis was performed to identify biological pathways that could be modulated by these bioactive compounds. Computational analyses revealed strong binding affinities of <em>M. annua</em> compounds with proteins such as CDK4 and CDK2. These results support the use of these extracts in the development of therapeutic agents for neuroprotection, diabetic management, and cancer treatment.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127390"},"PeriodicalIF":5.3000,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225005574","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

鹅膏蕈（Mercurialis annua，M. annua）是一种在世界许多地方（包括西班牙和土耳其）传统使用的植物。本研究旨在调查 M. annua 提取物的生化成分和生物活性特性。抗氧化能力是通过 DPPH、ABTS、CUPRAC、FRAP、PBD 和 MCA 试验以及总酚含量（TPC）和总黄酮含量（TFC）的定量测定得出的。此外，还评估了乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）的神经保护酶抑制活性，以及酪氨酸酶、α-淀粉酶和α-葡萄糖苷酶的抗糖尿病潜力。对 M. annua 不同提取物的 LC-MS-Q-TOF 代谢组学分析表明，其中存在多种重要化合物，如槲皮素、芦丁、山柰酚衍生物、咖啡酸、绿原酸和阿魏酸。乙醇提取物显示出最高的 TPC（31.03 ± 1.67 mg GAE/g）。70 % 的乙醇/水提取物在所有试验中都表现出极佳的抗氧化活性。乙醇提取物对 AChE 的抑制率最高（2.31 ± 0.04 mg GALAE/g），对 BChE 也有类似的活性。在细胞毒性实验中，乙醇提取物对各种癌细胞株都表现出相当强的细胞毒性，其中乳腺癌细胞（MDA-MB-231）和胃癌细胞（HGC-27）的 IC50 值最低。研究人员进行了网络药理学分析，以确定这些生物活性化合物可能调节的生物通路。计算分析表明，M. annua 复合物与 CDK4 和 CDK2 等蛋白质有很强的结合亲和力。这些结果支持将这些萃取物用于开发神经保护、糖尿病管理和癌症治疗药物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Bioinformatic and experimental approaches to uncover the bio-potential of Mercurialis annua extracts based on chemical constituents

Mercurialis annua (M. annua) is a plant used traditionally in many parts of the world including Spain and Turkey. The present study was designed to investigate the biochemical composition and bioactive properties of M. annua extracts. Antioxidant capacity was determined by DPPH, ABTS, CUPRAC, FRAP, PBD, and MCA assays, as well as the quantification of total phenolic content (TPC) and total flavonoid content (TFC). Neuroprotective enzymes inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) and antidiabetic potential against tyrosinase, α-amylase and α-glucosidase were also evaluated. The LC-MS-Q-TOF metabolomic analysis of different extracts of M. annua revealed the presence of several important compounds such as quercetin, rutin, kaempferol derivatives, caffeic acid, chlorogenic acid, and ferulic acid. Ethanol extract showed the highest TPC (31.03 ± 1.67 mg GAE/g). The 70 % ethanol/water extract showed excellent antioxidant activity in all assays. Ethanol extract exhibited the highest inhibition against AChE (2.31 ± 0.04 mg GALAE/g) and similar activity against BChE. Ethanol extract demonstrated considerable cytotoxicity in cytotoxicity assays against various cancer cell lines with the lowest IC₅₀ values for breast (MDA-MB-231) and gastric cancer cells (HGC-27). Network pharmacology analysis was performed to identify biological pathways that could be modulated by these bioactive compounds. Computational analyses revealed strong binding affinities of M. annua compounds with proteins such as CDK4 and CDK2. These results support the use of these extracts in the development of therapeutic agents for neuroprotection, diabetic management, and cancer treatment.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.