TY - JOUR AU - Karanja, Lucy AU - Neziri, Elsada AU - Bulátkó, Anna AU - Shan, Rong AU - Nagyné László, Krisztina AU - Szilágyi, Imre Miklós TI - Hydrothermal carbonization of spent coffee grounds: Hydrochar preparation, characterization, and adsorptive removal of rhodamine 6G JF - ENVIRONMENTAL TECHNOLOGY & INNOVATION J2 - ENVIRON TECH INNOV VL - 41 PY - 2026 PG - 20 SN - 2352-1864 DO - 10.1016/j.eti.2025.104731 UR - https://m2.mtmt.hu/api/publication/36858753 ID - 36858753 N1 - The authors sincerely thank the Stipendium Hungaricum Scholarship Program, administered by the Tempus Public Foundation, for awarding a scholarship to Lucy Nyambura Karanja to support her doctoral studies. AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Ádám, B.Á. AU - Spátay, S. AU - Jávor, Bálint AU - László, Szabolcs AU - Illés, Levente AU - Fürjes, Péter AU - Tóth, Tünde AU - Huszthy, Péter AU - Golcs, Ádám TI - Atmospheric air plasma pre-activation and customizable covalent functionalization of PVDF-membranes of microtiter filter plates JF - SCIENTIFIC REPORTS J2 - SCI REP VL - 15 PY - 2025 IS - 1 PG - 20 SN - 2045-2322 DO - 10.1038/s41598-024-85040-5 UR - https://m2.mtmt.hu/api/publication/35759959 ID - 35759959 AB - 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, 1H-NMR, 19F-NMR, UV–Vis spectroscopy, scanning electron microscopy and permeability tests were used. LA - English DB - MTMT ER - TY - JOUR AU - Agbadua, Orinamhe Godwin AU - Kúsz, Norbert AU - Berkecz, Róbert AU - Vass, Elemér AU - Csámpai, Antal AU - Tóth, Gábor AU - Balogh, György Tibor AU - Marcourt, Laurence AU - Wolfender, Jean-Luc AU - Queiroz, Emerson Ferreira AU - Hunyadi, Attila TI - New Insights into the French Paradox: Free Radical Scavenging by Resveratrol Yields Cardiovascular Protective Metabolites JF - JOURNAL OF MEDICINAL CHEMISTRY J2 - J MED CHEM VL - 68 PY - 2025 IS - 10 SP - 10031 EP - 10047 PG - 17 SN - 0022-2623 DO - 10.1021/acs.jmedchem.4c03061 UR - https://m2.mtmt.hu/api/publication/36133207 ID - 36133207 N1 - This work was funded by the National Research, Development and Innovation Office, Hungary (NRDIO; K134704 and TKP2021-EGA-32) by the Ministry of Innovation and Technology. M.V. was supported by the ÚNKP-23-4-222 New National Excellence Program of the Ministry for Culture and Innovation from the Source of the NRDIO. AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Nagyné Albert, Emőke AU - Basa, Péter AU - Fodor, Bálint AU - Keresztes, Zsófia AU - Madarász, János AU - Márton, Péter AU - Olasz, Dániel AU - Rácz, Adél Sarolta AU - Sáfrán, György AU - Szabó, Tamás AU - Tegze, Borbála Ágnes AU - Höltzl, Tibor AU - Hórvölgyi, Zoltán TI - Experimental and Computational Synthesis of TiO2 Sol–Gel Coatings JF - LANGMUIR J2 - LANGMUIR VL - 41 PY - 2025 IS - 1 SP - 704 EP - 718 PG - 15 SN - 0743-7463 DO - 10.1021/acs.langmuir.4c03959 UR - https://m2.mtmt.hu/api/publication/35665721 ID - 35665721 AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Amaro, R.E. AU - Åqvist, J. AU - Bahar, I. AU - Battistini, F. AU - Bellaiche, A. AU - Beltran, D. AU - Biggin, P.C. AU - Bonomi, M. AU - Bowman, G.R. AU - Bryce, R.A. AU - Bussi, G. AU - Carloni, P. AU - Case, D.A. AU - Cavalli, A. AU - Chang, C.-E.A. AU - Cheatham, T.E. AU - Cheung, M.S. AU - Chipot, C. AU - Chong, L.T. AU - Choudhary, P. AU - Cisneros, G.A. AU - Clementi, C. AU - Collepardo-Guevara, R. AU - Coveney, P. AU - Covino, R. AU - Crawford, T.D. AU - Dal, Peraro M. AU - de, Groot B.L. AU - Delemotte, L. AU - De, Vivo M. AU - Essex, J.W. AU - Fraternali, F. AU - Gao, J. AU - Gelpí, J.L. AU - Gervasio, F.L. AU - González-Nilo, F.D. AU - Grubmüller, H. AU - Guenza, M.G. AU - Guzman, H.V. AU - Harris, S. AU - Head-Gordon, T. AU - Hernandez, R. AU - Hospital, A. AU - Huang, N. AU - Huang, X. AU - Hummer, G. AU - Iglesias-Fernández, J. AU - Jensen, J.H. AU - Jha, S. AU - Jiao, W. AU - Jorgensen, W.L. AU - Kamerlin, S.C.L. AU - Khalid, S. AU - Laughton, C. AU - Levitt, M. AU - Limongelli, V. AU - Lindahl, E. AU - Lindorff-Larsen, K. AU - Loverde, S. AU - Lundborg, M. AU - Luo, Y.L. AU - Luque, F.J. AU - Lynch, C.I. AU - MacKerell, A.D. AU - Magistrato, A. AU - Marrink, S.J. AU - Martin, H. AU - McCammon, J.A. AU - Merz, K. AU - Moliner, V. AU - Mulholland, A.J. AU - Murad, S. AU - Naganathan, A.N. AU - Nangia, S. AU - Noe, F. AU - Noy, A. AU - Oláh, Julianna AU - O’Mara, M.L. AU - Ondrechen, M.J. AU - Onuchic, J.N. AU - Onufriev, A. AU - Osuna, S. AU - Palermo, G. AU - Panchenko, A.R. AU - Pantano, S. AU - Parish, C. AU - Parrinello, M. AU - Perez, A. AU - Perez-Acle, T. AU - Perilla, J.R. AU - Pettitt, B.M. AU - Pietropaolo, A. AU - Piquemal, J.-P. AU - Poma, A.B. AU - Praprotnik, M. AU - Ramos, M.J. AU - Ren, P. AU - Reuter, N. AU - Roitberg, A. AU - Rosta, E. AU - Rovira, C. AU - Roux, B. AU - Rothlisberger, U. AU - Sanbonmatsu, K.Y. AU - Schlick, T. AU - Shaytan, A.K. AU - Simmerling, C. AU - Smith, J.C. AU - Sugita, Y. AU - Świderek, K. AU - Taiji, M. AU - Tao, P. AU - Tieleman, D.P. AU - Tikhonova, I.G. AU - Tirado-Rives, J. AU - Tuñón, I. AU - van, der Kamp M.W. AU - van, der Spoel D. AU - Velankar, S. AU - Voth, G.A. AU - Wade, R. AU - Warshel, A. AU - Welborn, V.V. AU - Wetmore, S.D. AU - Wheeler, T.J. AU - Wong, C.F. AU - Yang, L.-W. AU - Zacharias, M. AU - Orozco, M. TI - The need to implement FAIR principles in biomolecular simulations JF - NATURE METHODS J2 - NAT METHODS VL - 22 PY - 2025 IS - 4 SP - 641 EP - 645 PG - 5 SN - 1548-7091 DO - 10.1038/s41592-025-02635-0 UR - https://m2.mtmt.hu/api/publication/36099969 ID - 36099969 N1 - Funding Agency and Grant Number: European Commission (EC) [101094651]; European Union's Horizon Europe programme Funding text: The authors thank the whole MD community for useful inputs and discussions. The MDDB project is supported by European Union's Horizon Europe programme under grant agreement 101094651 awarded to M.O., E.L., S.V., J.L.G., J.I., A.C. and P.C.B. AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Baran, Merve Yuzbasioglu AU - Gundogdu, Seren AU - Simon, András AU - Duman, Hayri AU - Recber, Tuba AU - Nemutlu, Emirhan AU - Kuruuzum-Uz, Ayse TI - Phytochemical Profile and Antioxidant, Enzyme-Inhibitory, and Cytotoxic Potential of Endemic Cynoglottis chetikiana subsp. chetikiana JF - PHARMACOGNOSY MAGAZINE J2 - PHARMACOGN MAG VL - 21 PY - 2025 IS - 2 SP - 698 EP - 709 PG - 12 SN - 0973-1296 DO - 10.1177/09731296241277295 UR - https://m2.mtmt.hu/api/publication/35492941 ID - 35492941 N1 - Published online: 2024 Funding Agency and Grant Number: Turkiye Bilimsel ve Teknik Arastirma Kurumu (TUBITAK) 2209/A - University Students Research Projects Support Program Funding text: The authors disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This study was supported by Turkiye Bilimsel ve Teknik Arastirma Kurumu (TUBITAK) 2209/A - University Students Research Projects Support Program. AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Bartek, Máté AU - Makkos, Eszter AU - Kelemen, Zsolt TI - Deciphering the direct heterometallic interaction in κ3-bis(donor)ferrocenyl-transition-metal complexes JF - DALTON TRANSACTIONS J2 - DALTON TRANSACT VL - 54 PY - 2025 IS - 5 SP - 2078 EP - 2085 PG - 8 SN - 1477-9226 DO - 10.1039/D4DT03019B UR - https://m2.mtmt.hu/api/publication/35649582 ID - 35649582 N1 - Funding Agency and Grant Number: Janos Bolyai Research Scholarship [UNKP-23-5-BME-419]; OTKA Hungarian National Research Development and Innovation Office [FK-145841] Funding text: ZK is grateful for the general support of the Janos Bolyai Research Scholarship, Project UNKP-23-5-BME-419 and OTKA (FK-145841) provided by the Hungarian National Research Development and Innovation Office. We would like to thank Dr. Zoltan Benko for the valuable discussions. AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Bayat, Niloofar AU - Szilágyi, Imre Miklós AU - Madarász, János AU - Bezur, László AU - Farkas, Attila TI - Thermal decomposition of hexaamminecobalt (III) dibromide permanganate: Formation of cobalt-manganese oxide spinel and catalytically active intermediates JF - INORGANIC CHEMISTRY COMMUNICATIONS J2 - INORG CHEM COMMUN VL - 179 PY - 2025 PG - 11 SN - 1387-7003 DO - 10.1016/j.inoche.2025.114852 UR - https://m2.mtmt.hu/api/publication/36204830 ID - 36204830 N1 - Export Date: 10 July 2025; CODEN: ICCOF AB - 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) LA - English DB - MTMT ER - TY - JOUR AU - Béri, János AU - Hegyi, Mihály AU - Tóth, Blanka AU - Kózelné Székely, Edit TI - Semi-continuous hydrothermal waste valorization: Facile protocol for monomer recovery from poly(bisphenol A carbonate) JF - JOURNAL OF SUPERCRITICAL FLUIDS J2 - J SUPERCRIT FLUID VL - 223 PY - 2025 PG - 10 SN - 0896-8446 DO - 10.1016/j.supflu.2025.106610 UR - https://m2.mtmt.hu/api/publication/36099977 ID - 36099977 N1 - Projects no. 2019–1.3.1-KK-2019–00004 and TKP2021–EGA have been implemented with the support provided from the National Research, Development and Innovation Fund of Hungary, financed under the 2019–1.3.1-KK and TKP2021 funding schemes, respectively. AB - 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 LA - English DB - MTMT ER - TY - JOUR AU - Bors, Adrienn Márta AU - Madarász, János AU - Nagy, Norbert AU - Rácz, Adél Sarolta AU - Sáfrán, György AU - Olasz, Dániel AU - Hórvölgyi, Zoltán AU - Nagyné Albert, Emőke TI - Ammonia Vapor-Induced Pseudomorphic Transformation of Mesoporous TiO2 Sol-Gel Coatings JF - ACS OMEGA J2 - ACS OMEGA VL - 10 PY - 2025 IS - 31 SP - 35029 EP - 35042 PG - 14 SN - 2470-1343 DO - 10.1021/acsomega.5c04483 UR - https://m2.mtmt.hu/api/publication/36288455 ID - 36288455 AB - 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. LA - English DB - MTMT ER -