@article{MTMT:36858753,
	title = {Hydrothermal carbonization of spent coffee grounds: Hydrochar preparation, characterization, and adsorptive removal of rhodamine 6G},
	url = {https://m2.mtmt.hu/api/publication/36858753},
	author = {Karanja, Lucy and Neziri, Elsada and Bulátkó, Anna and Shan, Rong and Nagyné László, Krisztina and Szilágyi, Imre Miklós},
	doi = {10.1016/j.eti.2025.104731},
	journal-iso = {ENVIRON TECH INNOV},
	journal = {ENVIRONMENTAL TECHNOLOGY & INNOVATION},
	volume = {41},
	unique-id = {36858753},
	issn = {2352-1864},
	abstract = {Hydrochars synthesized under different hydrothermal conditions were investigated to evaluate their structural properties and adsorption performance toward Rhodamine 6G (Rh 6G). Increasing hydrothermal temperature and residence time promoted the formation of a condensed carbon framework, consistent with progressive dehydration and aromatization. FTIR analysis revealed oxygen containing functional groups (-OH, Cdouble bondO, and Cdouble bondC), while EDX showed increasing carbon content and decreasing oxygen content with increasing hydrothermal severity. XRD patterns confirmed an amorphous structure, and nitrogen adsorption-desorption analysis indicated low BET surface areas of 2.0–4.53 m2 g−1.
		Batch adsorption experiments showed rapid initial uptake of Rh 6G followed by equilibrium, with removal efficiencies of 72–96 %. Adsorption kinetics followed the pseudo-second-order model (R2 = 0.991–0.9998), indicating surface-controlled adsorption. Equilibrium data fitted the Langmuir isotherm, suggesting monolayer adsorption, with maximum adsorption capacities of 299.21 ± 2.97–633.12 ± 12.17 mg g−1. Thermodynamic analysis indicated spontaneous and endothermic adsorption, with enthalpy values of 20.81–27.71 kJ mol−1 and positive entropy changes. Adsorption efficiency increased with increasing solution pH and adsorbent dosage. Post-adsorption FTIR spectra showed peak shifts and new bands, confirming surface functional group involvement in dye binding. Despite the low surface area, high adsorption performance was attributed to electrostatic attraction, π-π interactions, and hydrogen bonding. Reusability tests showed that the hydrochars retained approximately 85 % of their initial adsorption capacity after four cycles, demonstrating their potential as reusable adsorbents for dye-contaminated wastewater.},
	year = {2026},
	eissn = {2352-1864},
	orcid-numbers = {Nagyné László, Krisztina/0000-0003-4499-3983}
}

@article{MTMT:35759959,
	title = {Atmospheric air plasma pre-activation and customizable covalent functionalization of PVDF-membranes of microtiter filter plates},
	url = {https://m2.mtmt.hu/api/publication/35759959},
	author = {Ádám, B.Á. and Spátay, S. and Jávor, Bálint and László, Szabolcs and Illés, Levente and Fürjes, Péter and Tóth, Tünde and Huszthy, Péter and Golcs, Ádám},
	doi = {10.1038/s41598-024-85040-5},
	journal-iso = {SCI REP},
	journal = {SCIENTIFIC REPORTS},
	volume = {15},
	unique-id = {35759959},
	abstract = {Microtiter-plate-based systems are unified platforms of high-throughput experimentation (HTE). These polymeric devices are used worldwide on a daily basis—mainly in the pharmaceutical industry—for parallel syntheses, reaction optimization, various preclinical studies and high-throughput screening methods. Accordingly, laboratory automation today aims to handle these commercially available multiwell plates, making developments focused on their modifications a priority area of modern applied research. We performed the covalent functionalization of the porous PVDF-membrane of microtiter filter plates as the essence of conventional and common sandwich plate systems by introducing a generalizable method. After surface-activation of the indifferent membrane polymer, customizable functionalization becomes feasible by covalently attached monofunctional molecular linkers. The study was designed with future adaptability, and thus, industrially widespread atmospheric plasma and two different chemical treatments were investigated and compared in terms of practical implementation, polarization effects, extent of labeling, effects on morphology and porosity as well as on permeability. For critical comparison, contact angle measurements, surface ATR-FTIR, <jats:sup>1</jats:sup>H-NMR, <jats:sup>19</jats:sup>F-NMR, UV–Vis spectroscopy, scanning electron microscopy and permeability tests were used.},
	year = {2025},
	eissn = {2045-2322},
	orcid-numbers = {Fürjes, Péter/0000-0002-8022-4367; Huszthy, Péter/0000-0001-7305-3312}
}

@article{MTMT:36133207,
	title = {New Insights into the French Paradox: Free Radical Scavenging by Resveratrol Yields Cardiovascular Protective Metabolites},
	url = {https://m2.mtmt.hu/api/publication/36133207},
	author = {Agbadua, Orinamhe Godwin and Kúsz, Norbert and Berkecz, Róbert and Vass, Elemér and Csámpai, Antal and Tóth, Gábor and Balogh, György Tibor and Marcourt, Laurence and Wolfender, Jean-Luc and Queiroz, Emerson Ferreira and Hunyadi, Attila},
	doi = {10.1021/acs.jmedchem.4c03061},
	journal-iso = {J MED CHEM},
	journal = {JOURNAL OF MEDICINAL CHEMISTRY},
	volume = {68},
	unique-id = {36133207},
	issn = {0022-2623},
	abstract = {Resveratrol was subjected to a diversity-oriented synthesis using oxidative transformations by various biorelevant, biomimetic, or biomimetic-related chemical reagents. Using a combined strategy of ultrahigh-resolution profiling, bioactivity screening, and bioactivity-guided isolation, 19 metabolites were obtained. The compounds were tested for their in vitro enzyme inhibitory activity on angiotensin-1 converting enzyme (ACE), cyclooxygenase-1 and -2, and 15-lipoxygenase (LOX), and evaluated for their relevant drug-like properties in silico. The compounds demonstrated a generally increased cardiovascular protective and anti-inflammatory potential and better drug-likeness compared to resveratrol. Trans-δ-viniferin (6) was identified as a competitive, C-domain-selective ACE inhibitor that is over 20 times more potent than resveratrol. Further, trans-ϵ-viniferin (2) acted as an over 40 times stronger LOX inhibitor than resveratrol. While our results cannot be directly translated to the health benefits of dietary resveratrol consumption without further studies, it is demonstrated that biologically relevant oxidative environments transform resveratrol into potent cardiovascular protective and anti-inflammatory metabolites. © 2025 The Authors. Published by American Chemical Society.},
	year = {2025},
	eissn = {1520-4804},
	pages = {10031-10047},
	orcid-numbers = {Kúsz, Norbert/0000-0002-9973-6442; Berkecz, Róbert/0000-0002-9076-2177; Vass, Elemér/0000-0001-8898-3846; Csámpai, Antal/0000-0003-2107-7309; Balogh, György Tibor/0000-0003-3347-1880; Marcourt, Laurence/0000-0002-9614-1099; Wolfender, Jean-Luc/0000-0002-0125-952X; Hunyadi, Attila/0000-0003-0074-3472}
}

@article{MTMT:35665721,
	title = {Experimental and Computational Synthesis of TiO2 Sol–Gel Coatings},
	url = {https://m2.mtmt.hu/api/publication/35665721},
	author = {Nagyné Albert, Emőke and Basa, Péter and Fodor, Bálint and Keresztes, Zsófia and Madarász, János and Márton, Péter and Olasz, Dániel and Rácz, Adél Sarolta and Sáfrán, György and Szabó, Tamás and Tegze, Borbála Ágnes and Höltzl, Tibor and Hórvölgyi, Zoltán},
	doi = {10.1021/acs.langmuir.4c03959},
	journal-iso = {LANGMUIR},
	journal = {LANGMUIR},
	volume = {41},
	unique-id = {35665721},
	issn = {0743-7463},
	abstract = {During the experimental formation of sol–gel coatings, the colloid dispersions go through a drying process, and the structure of the coatings is formed as a result of complex chemical, colloidal, and capillary interactions. While computer simulations provide guidelines to tune and even design the nanomaterials synthesis, simulations of coating structure formation are hitherto unknown in the literature. Based on real experiments, we establish here a ReaxFF reactive force field-based molecular dynamics simulation protocol in order to investigate and determine the role of the experimental conditions on the pore structure formation in the coatings. Anatase TiO2 sol–gel coatings with a thickness of 50 nm, 7% open porosity, and a 2.4 nm pore radius were prepared on solid substrates using the dip-coating method. In the computational synthesis of porous TiO2 layers, the attractive capillary forces present during the drying step were accounted for by applying an external pressure, and their effect on the coatings’ pore structure was investigated. It was found that the TiO2 layer structure corresponding to an external pressure of 10,000 atm in the simulations exhibited a porosity comparable to that determined by experimental methods. This demonstrates the impact of immersion capillary forces on sol–gel layer formation. The created computer model accurately describes the layer structure using real parameters, making it suitable for designing the coating structure through computer simulation.},
	year = {2025},
	eissn = {1520-5827},
	pages = {704-718},
	orcid-numbers = {Keresztes, Zsófia/0000-0002-1126-4779; Olasz, Dániel/0000-0003-4136-4612; Sáfrán, György/0000-0003-3708-3551}
}

@article{MTMT:36099969,
	title = {The need to implement FAIR principles in biomolecular simulations},
	url = {https://m2.mtmt.hu/api/publication/36099969},
	author = {Amaro, R.E. and Åqvist, J. and Bahar, I. and Battistini, F. and Bellaiche, A. and Beltran, D. and Biggin, P.C. and Bonomi, M. and Bowman, G.R. and Bryce, R.A. and Bussi, G. and Carloni, P. and Case, D.A. and Cavalli, A. and Chang, C.-E.A. and Cheatham, T.E. and Cheung, M.S. and Chipot, C. and Chong, L.T. and Choudhary, P. and Cisneros, G.A. and Clementi, C. and Collepardo-Guevara, R. and Coveney, P. and Covino, R. and Crawford, T.D. and Dal, Peraro M. and de, Groot B.L. and Delemotte, L. and De, Vivo M. and Essex, J.W. and Fraternali, F. and Gao, J. and Gelpí, J.L. and Gervasio, F.L. and González-Nilo, F.D. and Grubmüller, H. and Guenza, M.G. and Guzman, H.V. and Harris, S. and Head-Gordon, T. and Hernandez, R. and Hospital, A. and Huang, N. and Huang, X. and Hummer, G. and Iglesias-Fernández, J. and Jensen, J.H. and Jha, S. and Jiao, W. and Jorgensen, W.L. and Kamerlin, S.C.L. and Khalid, S. and Laughton, C. and Levitt, M. and Limongelli, V. and Lindahl, E. and Lindorff-Larsen, K. and Loverde, S. and Lundborg, M. and Luo, Y.L. and Luque, F.J. and Lynch, C.I. and MacKerell, A.D. and Magistrato, A. and Marrink, S.J. and Martin, H. and McCammon, J.A. and Merz, K. and Moliner, V. and Mulholland, A.J. and Murad, S. and Naganathan, A.N. and Nangia, S. and Noe, F. and Noy, A. and Oláh, Julianna and O’Mara, M.L. and Ondrechen, M.J. and Onuchic, J.N. and Onufriev, A. and Osuna, S. and Palermo, G. and Panchenko, A.R. and Pantano, S. and Parish, C. and Parrinello, M. and Perez, A. and Perez-Acle, T. and Perilla, J.R. and Pettitt, B.M. and Pietropaolo, A. and Piquemal, J.-P. and Poma, A.B. and Praprotnik, M. and Ramos, M.J. and Ren, P. and Reuter, N. and Roitberg, A. and Rosta, E. and Rovira, C. and Roux, B. and Rothlisberger, U. and Sanbonmatsu, K.Y. and Schlick, T. and Shaytan, A.K. and Simmerling, C. and Smith, J.C. and Sugita, Y. and Świderek, K. and Taiji, M. and Tao, P. and Tieleman, D.P. and Tikhonova, I.G. and Tirado-Rives, J. and Tuñón, I. and van, der Kamp M.W. and van, der Spoel D. and Velankar, S. and Voth, G.A. and Wade, R. and Warshel, A. and Welborn, V.V. and Wetmore, S.D. and Wheeler, T.J. and Wong, C.F. and Yang, L.-W. and Zacharias, M. and Orozco, M.},
	doi = {10.1038/s41592-025-02635-0},
	journal-iso = {NAT METHODS},
	journal = {NATURE METHODS},
	volume = {22},
	unique-id = {36099969},
	issn = {1548-7091},
	abstract = {In the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm. © The Author(s), under exclusive licence to Springer Nature America, Inc. 2025.},
	keywords = {human; nonhuman; simulation; note; molecular dynamics; big data; FAIR principles},
	year = {2025},
	eissn = {1548-7105},
	pages = {641-645}
}

@article{MTMT:35492941,
	title = {Phytochemical Profile and Antioxidant, Enzyme-Inhibitory, and Cytotoxic Potential of Endemic Cynoglottis chetikiana subsp. chetikiana},
	url = {https://m2.mtmt.hu/api/publication/35492941},
	author = {Baran, Merve Yuzbasioglu and Gundogdu, Seren and Simon, András and Duman, Hayri and Recber, Tuba and Nemutlu, Emirhan and Kuruuzum-Uz, Ayse},
	doi = {10.1177/09731296241277295},
	journal-iso = {PHARMACOGN MAG},
	journal = {PHARMACOGNOSY MAGAZINE},
	volume = {21},
	unique-id = {35492941},
	issn = {0973-1296},
	abstract = {Background: Cynoglottis chetikiana subsp. chetikiana, an endemic Boraginaceae plant growing in Turkey, has not been previously studied in terms of pharmacognosy. However, related species, such as Anchusa, Symphytum, and Rindera, have been known for their pharmacological effects attributed to compounds such as flavonoids, terpenoids, and other phenol derivatives. Purpose: This study aimed to reveal the phytochemical composition and potential biological activity of C. chetikiana. Methods: Phytochemical profiling analysis was performed by using the liquid chromatography-high-resolution mass spectrometry (LC-HRMS) system. The cytotoxic effects of the extracts were evaluated on the MCF-7 mammalian breast cancer cell line by the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) method. The in vitro alpha-glucosidase and tyrosinase enzyme inhibitory activities were assessed using literature methods. Additionally, antioxidant properties were investigated, leading to the bioactivity-guided isolation of the most active substance. Results: LC-HRMS analysis revealed 27 major phenolic compounds and 2 pyrrolizidine alkaloids in C. chetikiana. Bioactivity-guided studies led to the isolation of a flavonoid, rutin. The n-butanol extract of the plant exhibited high antioxidant capacity and was rich in phenolic compounds. The methanol extract of C. chetikiana demonstrated low-moderate alpha-glucosidase inhibitory activity (IC50 = 608.62 +/- 7.01 mu g/mL). Moreover, the methanol extract showed significant anti-tyrosinase enzyme activity (195.84 +/- 5.81 mg Kojic acid equivalent/g extract), and the petroleum ether extract displayed the highest cytotoxicity on MCF-7 cells (IC50 = 76.91 +/- 3.12 mu g/mL). Conclusion: This is the first phytomedicinal study report for C. chetikiana, which gives promising insight for further pharmaceutical research.},
	keywords = {Rutin; tyrosinase; alpha-glucosidase; MTT test},
	year = {2025},
	eissn = {0976-4062},
	pages = {698-709}
}

@article{MTMT:35649582,
	title = {Deciphering the direct heterometallic interaction in κ3-bis(donor)ferrocenyl-transition-metal complexes},
	url = {https://m2.mtmt.hu/api/publication/35649582},
	author = {Bartek, Máté and Makkos, Eszter and Kelemen, Zsolt},
	doi = {10.1039/D4DT03019B},
	journal-iso = {DALTON TRANSACT},
	journal = {DALTON TRANSACTIONS},
	volume = {54},
	unique-id = {35649582},
	issn = {1477-9226},
	abstract = {Ligands featuring a 1,1 '-bis(donor)ferrocene motif can adopt various binding modes. Among them, the kappa 3 binding mode, which involves interaction between the iron center of the ferrocene unit and the transition metal is the most unique. Although various examples highlight the interaction itself, the exact quantification of its strength remains uncertain. In our computational study, we systematically investigate the nature of this unique heterometallic bond, demonstrating that the electron density at the transition metal primarily governs the heterobimetallic interaction. On the other hand, the contribution of the ipso-carbon atoms of the cyclopentadiene ring is not negligible. We demonstrated that isodesmic reactions provide the most quantifiable data regarding the interaction. If the transition metal center is complexed with good electron-donor ligands or its positive charge is compensated by the negative charge of the ligands, the interaction with the electron-rich iron center recedes into the background. Finally, we highlighted the importance of the accurate computational description of these systems.},
	keywords = {LIGAND; MOLECULAR-STRUCTURE; METAL-METAL BONDS; palladium(II) complexes; BITE ANGLE; ferrocene; PD; EXPERIMENTAL ELECTRON-DENSITY; FE-M M},
	year = {2025},
	eissn = {1477-9234},
	pages = {2078-2085},
	orcid-numbers = {Bartek, Máté/0009-0000-1647-5471; Kelemen, Zsolt/0000-0002-4787-9804}
}

@article{MTMT:36204830,
	title = {Thermal decomposition of hexaamminecobalt (III) dibromide permanganate: Formation of cobalt-manganese oxide spinel and catalytically active intermediates},
	url = {https://m2.mtmt.hu/api/publication/36204830},
	author = {Bayat, Niloofar and Szilágyi, Imre Miklós and Madarász, János and Bezur, László and Farkas, Attila},
	doi = {10.1016/j.inoche.2025.114852},
	journal-iso = {INORG CHEM COMMUN},
	journal = {INORGANIC CHEMISTRY COMMUNICATIONS},
	volume = {179},
	unique-id = {36204830},
	issn = {1387-7003},
	abstract = {The first-time controlled thermal decomposition of synthesized hexaamminecobalt (III) dibromide permanganate [Co(NH3)6]Br2(MnO4) was studied as a precursor for Co–Mn composite. TG-MS results revealed redox interactions, which were further confirmed by XRD, IR and Raman analysis of the solid-phase and solvent decomposition residues. Solid State thermal decomposition of the compound up to 500 °C under air and inert atmospheres produced intermediates and products with the Co: Mn atomic ratio of 1:1. In particular, the decomposition product at 500 °C under air atmosphere, exhibited Co1.5Mn1.5O4 spinel structure, whereas inert conditions resulted in bromide retention and formation of different crystalline phases, as confirmed by SEM-EDX. Analysis of the partially cooled intermediate formed at 300 °C, indicated the presence of hydrated cobalt (II) bromide whereas at 500 °C, cobalt (II) oxide emerged as the dominant crystalline phase. Further investigation into the catalytic activity of the decomposition intermediates and products exhibited their effective catalytic performance in the degradation of Congo Red dye under UV light. We examined the effect of pH on the degradation process at values above and below the dye's pKa. Air-derived samples generally exhibited faster degradation rates at pH 5.2 than at pH 3.6. The intermediate formed at 155 °C showed the highest activity, degrading Congo Red 26.1 times faster. At the optimal dosage, Co1.5Mn1.5O4 showed a moderate degradation rate of 6.8. In contrast, nitrogen-derived samples performed significantly better at pH 3.6, with the intermediates formed at 300 °C and 500 °C degrading Congo Red 12.5 and 22.7 times faster, respectively. © 2025 The Author(s)},
	keywords = {Catalytically active decomposition intermediates; Controlled-temperature decomposition synthesis; Decomposition materials characterization; Hexaamminecobalt(III) dibromide permanganate; Nanosized Co-Mn oxide; pH-dependent Congo Red degradation},
	year = {2025},
	eissn = {1879-0259},
	orcid-numbers = {Farkas, Attila/0000-0002-8877-2587}
}

@article{MTMT:36099977,
	title = {Semi-continuous hydrothermal waste valorization: Facile protocol for monomer recovery from poly(bisphenol A carbonate)},
	url = {https://m2.mtmt.hu/api/publication/36099977},
	author = {Béri, János and Hegyi, Mihály and Tóth, Blanka and Kózelné Székely, Edit},
	doi = {10.1016/j.supflu.2025.106610},
	journal-iso = {J SUPERCRIT FLUID},
	journal = {JOURNAL OF SUPERCRITICAL FLUIDS},
	volume = {223},
	unique-id = {36099977},
	issn = {0896-8446},
	abstract = {This study introduces a novel semi-continuous hydrothermal process for the chemical recycling of poly(bisphenol A carbonate) (PC), focusing on the selective cleavage of bisphenol A (BPA) while minimizing its decomposition. Key operational parameters and reactor design were established through calculations using available kinetic and phase equilibrium data, ensuring that BPA residence time remained within acceptable limits. The design features continuous BPA removal to prevent secondary decomposition. Flow patterns of the system were analyzed using residence time distribution and mathematical deconvolution. At a temperature of 300 °C, pressure of 10 MPa, and a decomposition time of 70 min, the process achieved a 95 % yield of BPA within an average water residence time of approximately 1 minute. High purity of BPA was confirmed through chromatography, NMR spectroscopy, and thermal analysis. The results support a pseudo-solid kinetic behavior for PC hydrolysis, besides establishing a sustainable and efficient pathway for chemical recycling of PC. © 2025 The Authors},
	keywords = {residence time; polycarbonate; recycling; thermolysis; Chemical recycling; Chemical recycling; Carbonation; Semi-continuous; Semi-continuous; Hydrothermal; Hydrothermal; Hydrothermal process; Bisphenol A; Bisphenol A; Bisphenols-A; monomer recovery; monomer recovery; Waste valorizations; Poly(bisphenol A) carbonates},
	year = {2025},
	eissn = {1872-8162},
	orcid-numbers = {Béri, János/0000-0003-4368-2382; Kózelné Székely, Edit/0000-0002-6935-0071}
}

@article{MTMT:36288455,
	title = {Ammonia Vapor-Induced Pseudomorphic Transformation of Mesoporous TiO2 Sol-Gel Coatings},
	url = {https://m2.mtmt.hu/api/publication/36288455},
	author = {Bors, Adrienn Márta and Madarász, János and Nagy, Norbert and Rácz, Adél Sarolta and Sáfrán, György and Olasz, Dániel and Hórvölgyi, Zoltán and Nagyné Albert, Emőke},
	doi = {10.1021/acsomega.5c04483},
	journal-iso = {ACS OMEGA},
	journal = {ACS OMEGA},
	volume = {10},
	unique-id = {36288455},
	issn = {2470-1343},
	abstract = {This study reports the structural rearrangement of TiO2 sol–gel coatings via aqueous ammonia vapor-induced pseudomorphic transformation. The coatings were applied to glass, silica-coated glass, and silica-coated silicon substrates. The transformation was initiated by aging the freshly deposited coatings─still containing the molecular template Pluronic P123─in an aqueous ammonia vapor atmosphere, resulting in significant reorganization of the primarily formed structure. Compared to aqueous vapor treatment for 4 days, the ammonia-based approach was more effective in enhancing optical transmittance, yielding a 1.25% higher average increase after just 4 h. The transformation led to notable changes in material properties: the monolayer coatings exhibited increased open porosity (from 38% to 55%), higher thickness (from 130 to 205 nm), and a reduced specific surface area (from 713 m2/cm3 to 392 m2/cm3). Additionally, a slight increase in pore radius (from 5.6 to 6.6 nm) was observed. While the photocatalytic activity decreased under both UV and visible light due to reduced surface area, the improved optical performance highlights the potential of aqueous ammonia vapor treatment as a powerful tool for tailoring the structure and functionality of mesoporous TiO2 coatings.},
	year = {2025},
	eissn = {2470-1343},
	pages = {35029-35042},
	orcid-numbers = {Sáfrán, György/0000-0003-3708-3551; Olasz, Dániel/0000-0003-4136-4612}
}