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}
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.
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.
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