Molecules最新文献

{"title":"Evidence of Time-Dependent Hepatic Cytotoxicity and Mitochondrial Remodelling Induced by Palmitoyl Epigallocatechin Gallate vs. Its Native (Poly)Phenol.","authors":"Concepción Medrano-Padial, Cristina García-Viguera, Raúl Domínguez-Perles, Sonia Medina","doi":"10.3390/molecules30132889","DOIUrl":"10.3390/molecules30132889","url":null,"abstract":"<p><p>Lipophenols, combining phenolic and lipid characteristics in an amphiphilic molecule, offer unique bioactive properties with therapeutic potential, including anti-inflammatory and anti-oxidant effects. Thus, palmitoyl-epigallocatechin gallate (PEGCG), a lipophilic derivative of the extensively studied (poly)phenol epigallocatechin gallate (EGCG), has been stressed concerning enhanced stability in lipid-rich environments and bioavailability due to improved cellular uptake. Nonetheless, the effect of lipophilic esterification on some cellular processes, particularly at the mitochondrial level, remains underexplored. According to this knowledge gap, the present study uncovered the cytotoxic and mitochondrial effects of PEGCG, in vitro, upon the liver hepatocarcinoma cell line HepG2. The range of determinations developed, including the MTS (3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium) assay, flow cytometry, and electron microscopy, allowed describing the distinct biological potential for both EGCG and PEGCG. Thus, while EGCG exhibited minimal cytotoxicity and apoptosis induction, PEGCG reduced cell viability dose-dependently at 24 h and triggered significant mitochondrial damage, including fragmentation and cristae loss, at 1 µmol/L. However, at 48 h, PEGCG-treated cells recovered viability and mitochondrial structure, suggesting the activation of adaptive mechanisms for the molecular changes induced by PEGCG. These findings underscore the dynamic interplay between lipophilic catechins and cellular stress responses, offering valuable insights into the PEGCG's potential as a therapeutic agent and laying a foundation for further exploration of its biological power.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12250852/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revealing Serotonin Derivatives in Safflower Seed Meal as Potential Anti-Ulcerative Colitis Drugs: In Vitro and Computational Evidence.","authors":"Liang Zhang, Md Hasan Ali, Chao Jiang, Furong Fan, Furong Zhu, Yating Lu, Mengwei Jia, Haipeng Yin, Jianwang Wei, Dongsen Wu, Shenghui Chu, Min Liu","doi":"10.3390/molecules30132886","DOIUrl":"10.3390/molecules30132886","url":null,"abstract":"<p><p>This study evaluated the in vitro anti-inflammatory activity of serotonin derivatives from safflower seed powder and elucidated their mechanism against ulcerative colitis using network pharmacology. Compounds were extracted and purified via silica gel column chromatography, Sephadex LH-20 and semi-preparative HPLC. Structural characterization employed NMR and UPLC-Q-TOF-MS/MS with literature comparisons. Anti-inflammatory efficacy was assessed in lipopolysaccharide (LPS)-induced RAW 264.7 macrophages. Network pharmacology predicted targets, molecular docking analyzed binding interactions and molecular dynamics simulations assessed complex stability. Eleven serotonin derivatives were isolated; N-trans-Feruloyl-3,5-dihydroxyindolin-2-one (<b>1</b>) and Bufoserotonin A (<b>2</b>) were identified in safflower seed meal for the first time. Compounds <b>1</b>, <b>3</b>-<b>7</b> and <b>10</b> significantly reduced inflammatory factors, with N-feruloyl serotonin (<b>4</b>, FS) showing the strongest activity. Mechanistic studies revealed FS targets key molecules (STAT3, EGFR, ESR1, PTGS2, NF-κB1, and JUN), modulating PI3K-Akt, MAPK and cancer-related pathways. Molecular dynamics simulations confirmed FS-EGFR complex stability. Thus, two novel derivatives were isolated and FS demonstrated significant anti-inflammatory and potential anti-ulcerative colitis effects through multi-target, multi-pathway synergy, providing a foundation for developing safflower seed meal therapeutics.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12251380/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel Magnetically Recoverable Amino-Functionalized MIL-101(Fe) Composite with Enhanced Adsorption Capacity for Pb(II) and Cd(II) Ions.","authors":"Claudia Maria Simonescu, Daniela C Culita, Gabriela Marinescu, Irina Atkinson, Virgil Marinescu, Ovidiu Oprea, Nicolae Stanica","doi":"10.3390/molecules30132879","DOIUrl":"10.3390/molecules30132879","url":null,"abstract":"<p><p>In this study, we report the synthesis and characterization of a novel NH₂-MIL-101(Fe) magnetic composite, developed via in situ formation of NH₂-MIL-101(Fe) in the presence of Fe₃O₄ nanoparticles embedded within a chloropropyl-modified mesoporous silica layer. This hybrid composite retains the high adsorption capacity of NH₂-MIL-101(Fe) while benefiting from the easy magnetic separation enabled by Fe₃O₄ nanoparticles. The mesoporous silica forms a protective porous coating around the magnetic nanoparticles, significantly enhancing its chemical stability and preventing clumping. Beyond protection, the mesoporous silica layer provides a high-surface-area scaffold that promotes the uniform in situ growth of NH₂-MIL-101(Fe). Functionalization of the silica surface with chloride groups enables strong electrostatic interactions between the magnetic component and metal organic framework (MOF), ensuring a homogeneous and stable hybrid structure. The new composite's capacity to remove Pb(II) and Cd(II) ions from aqueous solutions was systematically investigated. The adsorption data showed a good fit with the Langmuir isotherm model for both ions, the maximum adsorption capacities calculated being 214.6 mg g^-1 for Pb(II) and 181.6 mg g^-1 Cd(II). Furthermore, the kinetic behavior of the adsorption process was accurately described by the pseudo-second-order model. These findings confirm the effectiveness of this composite for the removal of Pb(II) and Cd(II) ions from aqueous solutions, demonstrating its potential as an efficient material for environmental remediation. The combination of magnetic recovery, high adsorption capacity, and stability makes this novel composite a promising candidate for heavy metal removal applications in water treatment processes.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12250647/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polysaccharide Hydrogels with Waste Wool Fibre as Matrix for Potential Use as CRF Fertiliser.","authors":"Ewa Szczepanik, Edyta Molik, Kinga Pielichowska","doi":"10.3390/molecules30132885","DOIUrl":"10.3390/molecules30132885","url":null,"abstract":"<p><p>At a time of climate change, farmers face difficulties in providing food for a growing population. This results in the overuse of water and fertilisers. The aim of the research was to test the possibility of introducing waste sheep wool fibres into a hydrogel to obtain a stable material that could improve water retention and could serve as a fertiliser material matrix. Wool fibres and hydrogel were chosen because of their ability to store water and their degradability. An evaluation of the swelling degree of different alginate-based hydrogel matrices was performed to select the matrix. The stability and water bonding of hydrogels with different wool fibre content were analysed and evaluated by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The microstructure and the effect of fibres on the uniformity of the hydrogel were assessed using SEM and optical microscopy. The degree of water retention in the soil was also evaluated. The results showed that it is possible to incorporate wool fibres into the hydrogel matrix and the wool fibres make the composite porous, which allows water penetration into the material much more easily. This research has shown the possibility of using waste wool fibres as an active ingredient in sustainable fertiliser materials.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12250642/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Oxysterol-Induced Inflammation in Human Diseases: Strategies for Treatment with Natural Compounds and Synthetic Molecules.","authors":"Fatiha Brahmi, John J Mackrill, Imen Ghzaiel, Leila Rezig, Rym Benkhalifa, Amira Zarrouk, Pierre Jouanny, Anne Vejux, Gérard Lizard","doi":"10.3390/molecules30132883","DOIUrl":"10.3390/molecules30132883","url":null,"abstract":"<p><p>Oxysterols can be derived from the diet, physiologically produced via specific enzymes, or are generated by autoxidation. These molecules have physiological properties and can also adversely affect vital organs. Indeed, some of them have pro-oxidant and pro-inflammatory activities and can lead to major pathologies. The present review focuses on oxysterols (7-ketocholesterol, 7β-hydroxycholesterol, 25-hydroxycholesterol, 27-hydroxycholesterol, 5,6α-epoxycholesterol, 5,6β-epoxycholesterol, and cholestane-3β, 5α, 6β-triol) involved either in cholesterol metabolism, age-related diseases (such as cardiovascular, neurodegenerative, and eye diseases, e.g., sarcopenia), and inflammatory diseases (especially Behcet's disease and bowel and lung diseases (e.g., sarcoidosis, COVID-19)). Metabolic pathways associated with oxysterol-induced inflammation are discussed considering the cytokinic TLR4 pathway, non-cytokinic pathways, and the contribution of Ca²⁺ and K⁺ channels. Therapeutic approaches targeting oxysterol-induced inflammation either by natural or synthetic molecules are also presented.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12251034/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Increasing Life Expectancy with Plant Polyphenols: Lessons from the Mediterranean and Japanese Diets.","authors":"Marco Fiore, Anton B Tonchev, Ruzha Z Pancheva, Tetsumori Yamashima, Sabrina Venditti, Giampiero Ferraguti, Sergio Terracina","doi":"10.3390/molecules30132888","DOIUrl":"10.3390/molecules30132888","url":null,"abstract":"<p><p>Plant polyphenols have emerged as potent bioactive molecules that can modulate key cellular pathways associated with aging and chronic disorders. The Mediterranean diet and the traditional Japanese style of life are rich in polyphenol-containing foods and beverages, and epidemiological evidence links these dietary patterns to increased longevity and reduced morbidity. This narrative review examines the chemical description of plant polyphenols, their mechanisms of action, including anti-inflammatory, antioxidant, and hormetic effects, and how supplementation or a diet rich in these compounds may provide further life extension. We discuss the major classes of polyphenols present in the Mediterranean dietary pattern (e.g., resveratrol and hydroxytyrosol) and in the Japanese diet (e.g., epigallocatechin gallate and soy isoflavones), comparing their biological behaviors and cooperative effects on metabolic, cardiovascular, and neurodegenerative conditions. We also examine a few preclinical and clinical studies that explain the beneficial impact of these chemicals on aging-associated biomarkers. Furthermore, both dietary habits are characterized by low consumption of processed foods and sugary carbonated drinks and reduced utilization of deep-frying with linoleic acid-rich oils, a practice that reduces the formation of harmful lipid peroxidation products, notably 4-hydroxynonenal, known to be implicated in accelerating the aging process. The Mediterranean dietary pattern is also characterized by a low/moderate daily consumption of wine, mainly red wine. This work debates emerging evidence addressing issues of bioavailability, dosage optimization, and formulation technologies for polyphenol supplementation, also comparing differences and similarities with the vegan and vegetarian diets. We also explore how these chemicals could modulate epigenetic modifications that affect gene expression patterns pertinent to health and aging. In conclusion, we aim to show a consolidated framework for the comprehension of how plant polyphenols could be utilized in nutritional strategies for potentiating life expectancy while stimulating further research on nutraceutical development.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12251304/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Role of Exchange Energy in Modeling Core-Electron Binding Energies of Strongly Polar Bonds.","authors":"Feng Wang, Delano P Chong","doi":"10.3390/molecules30132887","DOIUrl":"10.3390/molecules30132887","url":null,"abstract":"<p><p>Accurate determination of carbon core-electron binding energies (C1s CEBEs) is crucial for X-ray photoelectron spectroscopy (XPS) assignments and predictive computational modeling. This study evaluates density functional theory (DFT)-based methods for calculating C1s core-electron binding energies (CEBEs), comparing three functionals-PW86x-PW91c (DFTpw), mPW1PW, and PBE50-across 68 C1s cases in small hydrocarbons and halogenated molecules (alkyl halides), using the delta self-consistent field ΔSCF (or ΔDFT) method developed by one of the authors over the past decade. The PW86x-PW91c functional achieves a root mean square deviation (RMSD) of 0.1735 eV, with improved accuracy for polar C-X bonds (X=O, F) using mPW1PW and PBE50, reducing the average absolute deviation (AAD) to ~0.132 eV. The study emphasizes the role of Hartree-Fock (HF) exchange in refining CEBE predictions and highlights the synergy between theoretical and experimental approaches. These insights lay the groundwork for machine learning (ML)-driven spectral analysis, advancing materials characterization, and catalysis through more reliable automated XPS assignments.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12251301/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Review on the Recent Advancements of Ni-Based Sulfides and Mixed Sulfides for Supercapacitors and Electrocatalysis (Oxygen Evolution Reaction).","authors":"Ganesh Dhakal, Sumanta Sahoo, Krishna Prasad Sharma, Guang-Lin Zhao","doi":"10.3390/molecules30132877","DOIUrl":"10.3390/molecules30132877","url":null,"abstract":"<p><p>Energy storage and conversion units have been considered the backbone of modern energy science and technology. In recent years, the Ni-based sulfides (NS) and mixed sulfides (NMS) have been significantly utilized as promising electrodes for various energy-related applications. This article summarizes the recent progress of NS and NMS materials in the fields of energy storage (supercapacitors) and conversion (oxygen evolution reactions). The synthetic approaches have been thoroughly discussed. A brief overview of the electrochemical performance of these materials as the electrodes for energy storage and conversion is systematically represented in the article. For such applications, these materials are frequently combined with other advanced materials, such as metal oxides, metal sulfides, and carbonaceous materials. The article ends with the existing challenges and future research directions in these research fields.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12250784/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phytochemical Screening and Biological Activities of <i>Lippia multiflora</i> Moldenke.","authors":"Dorcas Tlhapi, Ntsoaki Malebo, Idah Tichaidza Manduna, Monizi Mawunu, Ramakwala Christinah Chokwe","doi":"10.3390/molecules30132882","DOIUrl":"10.3390/molecules30132882","url":null,"abstract":"&lt;p&gt;&lt;p&gt;&lt;i&gt;Lippia multiflora&lt;/i&gt; Moldenke is widely used in Angola, on the African continent, and beyond for the treatment of many health conditions such as hypertension, enteritis, colds, gastrointestinal disturbances, stomachaches, jaundice, coughs, fevers, nausea, bronchial inflammation, conjunctivitis, malaria, and venereal diseases. However, there is limited literature about the active compounds linked with the reported biological activities. This study aims to assess the chemical profiles, antioxidant properties, and the cytotoxicity effects of the roots, stem bark, and leaves of &lt;i&gt;L. multiflora&lt;/i&gt;. Chemical characterization of the crude extracts was assessed through quantification of total phenolic and flavonoid contents followed by Q exactive plus orbitrap™ ultra-high-performance liquid chromatography-mass spectrometer (UHPLC-MS) screening. The correlation between the extracts and the correlation between the compounds were studied using the multivariate analysis. Principal component analysis (PCA) loading scores and principal component analysis (PCA) biplots and correlation plots were used to connect specific compounds with observed biological activities. The antioxidant activities of the crude extracts were carried out in vitro using DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical scavenging and reducing power assays, while the in vitro toxicology of the crude extracts was evaluated using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. A total of twenty constituents were characterized and identified using the UHPLC-Q/Orbitrap/MS. The methanol leaf extract showed the highest antioxidant activity in the DPPH free radical scavenging activity (IC&lt;sub&gt;50&lt;/sub&gt; = 0.559 ± 0.269 μg/mL); however, the stem bark extract had the highest reducing power (IC&lt;sub&gt;0.5&lt;/sub&gt; = 0.029 ± 0.026 μg/mL). High phenolic and flavonoid content was found in the dichloromethane leaf extract (32.100 ± 1.780 mg GAE/g) and stem bark extract (624.153 ± 29.442 mg QE/g), respectively. The results show the stem bark, methanol leaf, and dichloromethane leaf extracts were well-tolerated by the Vero cell line at concentrations up to 50 µg/mL. However, at 100 µg/mL onward, some toxicity was observed in the root, methanol leaf, and dichloromethane leaf extracts. The UHPLC-Q/Orbitrap/MS profiles showed the presence of terpenoids (n = 5), flavonoids (n = 5), phenols (n = 4), alkaloids (n = 3), coumarins (n = 1), fatty acids (n = 1), and organic acids (n = 1). According to several studies, these secondary metabolites have been reported and proven to be the most abundant for antioxidant potential. The identified flavonoids (catechin, quercitrin, and (-)-epigallocatechin) and phenolic compound (6-gingerol) can significantly contribute to the antioxidant properties of different plant parts of &lt;i&gt;L. multiflora&lt;/i&gt;. The research findings obtained in this study provide a complete phytochemical profile of various parts of &lt;i&gt;L. multiflora&lt;/i&gt; that are respo","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12250754/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of Kerosene-like Fuels Produced via Catalytic Pyrolysis of Packaging Plastic Waste via Central Composite Design and Response Surface Methodology: Performance of Iron-Doped Dolomite and Activated Carbon.","authors":"Oratepin Arjharnwong, Tharapong Vitidsant, Aminta Permpoonwiwat, Naphat Phowan, Witchakorn Charusiri","doi":"10.3390/molecules30132884","DOIUrl":"10.3390/molecules30132884","url":null,"abstract":"<p><p>Rapid economic growth has led to an increase in the use of multilayer plastic packaging, which involves complex polymer compositions and hinders recycling. This study investigated the catalytic pyrolysis of plastic packaging waste in a 3000 cm³ semibatch reactor, aiming to optimize kerosene-like hydrocarbon production. The temperature (420-500 °C), N₂ flow rate (25-125 mL/min), and catalyst loading (5-20 wt.%) were examined individually and in combination with activated carbon and an Fe-doped dolomite (Fe/DM) catalyst. Central composite design (CCD) and response surface methodology (RSM) were used to identify the optimal conditions and synergistic effects. Pyrolysis product analysis involved simulation distillation gas chromatography (Sim-DGC), gas chromatography/mass spectrometry (GC/MS), and Fourier transform infrared (FT-IR) spectroscopy. The optimal conditions (440 °C, 50 mL/min N₂ flow, catalyst loading of 10 wt.% using a 5 wt.% Fe-doped dolomite-activated carbon 0.6:0.4 mass/molar ratio) yielded the highest pyrolysis oil (79.6 ± 0.35 wt.%) and kerosene-like fraction (22.3 ± 0.22 wt.%). The positive synergistic effect of Fe/DM and activated carbon (0.6:0.4) enhanced the catalytic activity, promoting long-chain polymer degradation into mid-range hydrocarbons, with secondary cracking yielding smaller hydrocarbons. The pore structure and acid sites of the catalyst improved the conversion of intermediate hydrocarbons into aliphatic compounds (C₅-C₁₅), increasing kerosene-like hydrocarbon production.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 13","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12250723/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144619362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}