Journal of Molecular Liquids最新文献

{"title":"The glycerol/water mixture is an effective deep eutectic solvent for the extraction of bioactive components from food waste matrices","authors":"Francesca Pompei ,&nbsp;Elison Lepore ,&nbsp;Alejandro Torregrosa-Chinillach ,&nbsp;Francesco Catalini ,&nbsp;Diego A. Alonso ,&nbsp;Rafael Chinchilla ,&nbsp;Serena Gabrielli ,&nbsp;Cinzia Mannozzi ,&nbsp;Sauro Vittori ,&nbsp;Matteo Tiecco","doi":"10.1016/j.molliq.2025.127416","DOIUrl":"10.1016/j.molliq.2025.127416","url":null,"abstract":"<div><div>Deep Eutectic Solvents (DESs) are a novel class of liquid systems that are increasing their relevance in the literature for their green and environmentally friendly features, for their catalytic properties and for their structural features. In this work, the mixture glycerol/water at 1/2.55 M ratio was demonstrated to be a DES thanks to the comparison of the experimental melting points with the theoretical melting curves. This DES was used as extracting agent on different food waste matrixes: onion, tomato and apple peels, spent coffee grounds and grape pomace. The results were compared with those obtained with water and with glycerol, showing a superior capability of the DES in the extractions, as well as superior antioxidant properties of the extracts. This promotes the use of this DES at the eutectic point and promotes a novel approach about the direct use of the extracts without further purification procedures considering the food grade of the DES components.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127416"},"PeriodicalIF":5.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685148","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":"Thermochemical parameters of phase transitions of some low volatile sulfonamides prone to polymorphism","authors":"Ruslan N. Nagrimanov ,&nbsp;Almaz R. Italmasov ,&nbsp;Igor O. Nasibullin ,&nbsp;Radik A. Larionov ,&nbsp;Vladimir A. Burilov ,&nbsp;Khasan R. Khayarov ,&nbsp;Alexander V. Gerasimov","doi":"10.1016/j.molliq.2025.127420","DOIUrl":"10.1016/j.molliq.2025.127420","url":null,"abstract":"<div><div>The determination of the thermochemical parameters of phase transitions of sulfonamides is a difficult task due to their low volatility, thermal stability and high tendency to polymorphism. In this work, we have proposed an approach that allows to control the polymorphic form of studied sample by fast scanning calorimetry. Well reproducible vapour pressure values over a wide temperature range were obtained by fast scanning calorimetry. The temperature dependence of the vapour pressure of the studied sulfonamides were used to determine the enthalpy of sublimation of benzenesulfonamide, sulfanilamide, sulfacetamide, sulfamerazine, sulfamethizole and sulfamethizole derivative synthesized in the present work. The solution calorimetry method was improved to verify the reliability of the sublimation enthalpies of sulfonamides obtained using fast scanning calorimetry. By the combined application of fast scanning calorimetry and solution calorimetry methods, we were able to obtain a consistent data set of sublimation enthalpies for a series of sulfonamides.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127420"},"PeriodicalIF":5.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of carbon spacer number on the adsorption of scheelite targeted bifunctional flotation collectors: A DFT study","authors":"Baoyu Chen ,&nbsp;Lijun Deng ,&nbsp;Jingjing Zhang ,&nbsp;Shuaikun Lu ,&nbsp;Yuqi Miao ,&nbsp;Guixia Fan ,&nbsp;Xinyu Tao ,&nbsp;Shaohang Cao ,&nbsp;Li Wang ,&nbsp;Yijun Cao ,&nbsp;Guosheng Li ,&nbsp;Jianyong He","doi":"10.1016/j.molliq.2025.127415","DOIUrl":"10.1016/j.molliq.2025.127415","url":null,"abstract":"<div><div>This paper presents a theoretical approach to the design of bifunctional collectors based on first-principle calculations, offering valuable insights into the structural design and optimization of such collectors. The carbon spacer number (CS_n) is used as a variable to modulate the distance between the two carboxyl groups of a bifunctional flotation collector. The adsorption energy results show that as CS_n increases, the adsorption energy first decreases and then increases. When n = 7, the adsorption energy is the lowest. We find that the smaller difference between the distance of the two groups and the distance of the four metal sites results in better adsorption intensity. The bifunctional group molecule shows an advantage in adsorption energy over the single molecules theoretically. A good linear mathematic model has been shown to explain the matching of the bifunctional flotation collector and the surface structure. Interfacial bonding interactions between the collector and the surface have been illustrated as ionic bonds according to the Electron Density Difference map, electron localization function, and Bader charge. The flotation results verify the design principle of the bifunctional collector structure. The results of this study may have a significant reference meaning for the further development of highly efficient bifunctional flotation reagents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127415"},"PeriodicalIF":5.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A highly chromotropic phenacylated dissymmetric bis-viologen and its base-sensing properties","authors":"Valentin Silveira ,&nbsp;Raffaello Papadakis","doi":"10.1016/j.molliq.2025.127401","DOIUrl":"10.1016/j.molliq.2025.127401","url":null,"abstract":"<div><div>The synthesis and drastic chromic properties of a novel phenacyl-substituted bis-viologen are reported. The aforementioned viologen was proved to undergo reversible deprotonation leading to a highly-chromic compound as a result of the pH-dependent activity of the ketone-enolate system that it encompasses. The deprotonation is feasible through inorganic bases such as sodium hydroxide as well as organic bases e.g. diisopropyl ethylamine. The propensity of the viologen to undergo chromic modifications in solution as well as in solid state is examined. In solution, a negative solvatochromic response is observed and for its quantification, a suitable linear solvation energy relationship (LSER) is employed. Finally, the vapochromic response of the title viologen is qualitatively assessed in powder form as well when absorbed on SiO₂ plates.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127401"},"PeriodicalIF":5.3,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685804","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":"Native and modified β-cyclodextrins as solubility enhancers for methotrexate loaded in iota-carrageenan hydrogel","authors":"Nataliya Kochkina,&nbsp;Maria Nikitina,&nbsp;Irina Terekhova","doi":"10.1016/j.molliq.2025.127407","DOIUrl":"10.1016/j.molliq.2025.127407","url":null,"abstract":"<div><div>This study focuses on the development of composite hydrogel of <em>iota</em>-carrageenan loaded with methotrexate – mainstay therapeutic agent administered for treatment of autoimmune disorders and several types of cancer. Despite the good efficiency, methotrexate exhibits serious and sometime life-threatening adverse effects. Topical administration of methotrexate in the form of hydrogels can decrease the high toxicity of this drug. However, low aqueous solubility of methotrexate significantly limits its loading efficiency into hydrogels. In this connection, modified β-cyclodextrins, being more convenient for practical use in comparison with the native cyclodextrins, were employed to improve the aqueous solubility of methotrexate. To this end, (2-hydroxy-3-N,N,N-trimethylamino)propyl-β-cyclodextrin (NH₂-βCD) displaying more pronounced solubilizing effect compared with methyl- and hydroxypropyl-β-cyclodextrins was used as solubilizer for methotrexate loaded into <em>iota</em>-carrageenan hydrogel. The prepared composite hydrogels were analyzed for their rheological and pharmaceutically important parameters. It was demonstrated that NH₂-βCD affects the gelation process due to the binding with polar groups of <em>iota</em>-carrageenan. Complex formation of methotrexate with NH₂-βCD has influence on the release and permeation activity of the drug. The obtained results showed that methotrexate loaded in <em>iota</em>-carrageenan hydrogel exhibits a sustained release.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127407"},"PeriodicalIF":5.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685982","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Improved solar light-driven photocatalytic efficiency of Ag-Fe@BC in the presence of H2O2 for myclobutanil degradation and toxicity investigation","authors":"Mohammed Alyami","doi":"10.1016/j.molliq.2025.127359","DOIUrl":"10.1016/j.molliq.2025.127359","url":null,"abstract":"<div><div>This research investigated the synthesis of Ag-doped Fe (Ag-Fe@BC) using plant biochar (PLC) for the degradation of Myclobutanil (MBL) pesticide. Various analytical techniques, including Fourier-transform infrared (FTIR), X-ray diffraction (XRD), scanning electron such as SEM, energy dispersed x-ray, (EDX), Brunauer–Emmet–Teller (BET) and thermogravimetric analysis (TGA), confirmed the successful synthesis of Ag-Fe@BC in both highly crystalline and amorphous forms. Wastewater containing MBL was treated with Ag-Fe@BC, and the result demonstrated a 76% removal of MBL within a 140-time interval. The mechanistic degradation of MBL through <span><math><mo>∙</mo></math></span>OH radicals under light was comprehensively evaluated. Hydrogen peroxide (H₂O₂) was employed in conjunction with the doping material (Ag-Fe@BC) under solar light to enhance the degradation of MBL. The study investigated various parameters, including concentration, temperature, pH, co-existing substances, and the presence of natural organic matter, to understand their effects on MBL degradation. Detailed toxicity analyses of MBL and its degradation products (DPs) revealed the formation of non-toxic acetate, demonstrating the treatment technology’s enhanced capability in reducing toxicity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127359"},"PeriodicalIF":5.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface functionalization and characterization of colloidal SiO2 particles with potential application in dyes sorption from aqueous, organic and microemulsion media","authors":"Nikita O. Shaparenko,&nbsp;Marina G. Demidova,&nbsp;Tatyana Yu Podlipskaya,&nbsp;Eugene M. Maximovskiy,&nbsp;Vladimir V. Tatarchuk,&nbsp;Alexander I. Bulavchenko","doi":"10.1016/j.molliq.2025.127409","DOIUrl":"10.1016/j.molliq.2025.127409","url":null,"abstract":"<div><div>The study is devoted to the adsorption (cetyltrimethylammonium bromide (CTAB) and sodium dodecyl sulfate (SDS)) and chemical ((3-aminopropyl)triethoxysilane (APTES)) functionalization of the surface of amorphous silica particles obtained by evaporation of quartz using a relativistic electron beam. A set of four sorbents (the initial and three modified ones) was synthesized as ultradispersed powders and durable films on the microscope slides. The powders were ultrasonicated in water, organic solvents (dimethyl sulfoxide, acetonitrile, dimethyl formamide, ethanol, acetone, isopropanol, tetrachloroethylene, chloroform, and n-decane) and sodium bis(2-ethylhexyl)sulfosuccinate (AOT) microemulsions in n-decane to obtain dispersions of particles. Particles in the dispersions were characterized by photon-correlation spectroscopy (PCS) and phase analysis of light scattering (PALS). Their hydrodynamic diameter (60 ÷ 600 nm) and ζ-potential (–40 ÷ 67 mV) were varied by changing the pH of the solution (2–9), the concentration (10^–6 ÷ 10^–2 M) of ionic surfactants (CTAB and SDS), polarity of solvents (ε = 2 ÷ 80) and water content in microemulsion (0 ÷ 9 vol%). Superhydrophilic films were formed on the surface of microscope slides by the Doctor Blade method. Surface tension, contact angles and roughness of the films were measured using the pendant/sessile drop and atomic-force microscopy methods, respectively. The obtained series of powder and film sorbents is promising and will be used in our studies for the sorption of cationic, anionic and solvent dyes from aqueous and non-aqueous media.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127409"},"PeriodicalIF":5.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of Fe(III) and Ce(III) ions on pharmacological properties of novel Schiff base ligand: Anticancer, antiviral, antioxidant, anti-fungal investigations from wallpaper, and computational insights","authors":"Rania H. Taha ,&nbsp;Aml M. Saleh ,&nbsp;Leila M. Abbass ,&nbsp;Esmail M. El-Fakharany ,&nbsp;Nowarah J. Almutlq ,&nbsp;Modather F. Hussein ,&nbsp;Shaima M.N. Moustafa","doi":"10.1016/j.molliq.2025.127382","DOIUrl":"10.1016/j.molliq.2025.127382","url":null,"abstract":"<div><div>This study explores the synthesis, characterization, and biological investigations of Fe(III) and Ce(III) complexes from Schiff base ligand (H₂L) derived from 2-hydroxy-1-naphthaldehyde and L- histidine. The structure of H₂L and its metal complexes were characterized using elemental analysis, molar conductivities, magnetic moment, FT-IR, ¹H NMR, ¹³C MNR, UV–visible, TGA, XRD, SEM, and particle size distribution. Optical studies show the synthesized compounds have a semiconductor nature. DFT was employed to optimize the proposed structure geometry of compounds, and the results reveal better thermodynamic and electronic stability. The antiviral, anticancer, antioxidant, and antifungal activities were evaluated for all synthesized compounds. The substances were initially examined for cytotoxicity using Vero cells derived from African green monkey kidney epithelial cells to ensure their biocompatibility and safety for further applications. Antiviral activity was assessed against three viruses (HSV-1, CV-B4, and Adeno-7) using Vero cells, showing promising inhibitory effects. Additionally, the compounds demonstrated significant antioxidant properties, as measured by the DPPH and ABTS^<img>+ methods. The antifungal activity was also evaluated against <em>A. alternata, A. niger, C. cladiosporioides, Penicillium sp, Paecilomyces sp, and F. solani</em>, which were isolated from Wallpaper. The molecular docking studies were performed to understand the interaction mechanism of the compounds with biological targets.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127382"},"PeriodicalIF":5.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Physicochemical properties of triethylamine hydrochloride-based chloroaluminate ionic liquid","authors":"V.A. Elterman,&nbsp;A.V. Borozdin,&nbsp;E.A. Il’ina,&nbsp;L.A. Yolshina","doi":"10.1016/j.molliq.2025.127411","DOIUrl":"10.1016/j.molliq.2025.127411","url":null,"abstract":"<div><div>The use of chloroaluminate ionic liquids (ILs) based on triethylamine hydrochloride as electrolytes for aluminum ion batteries (AIBs) can reduce the cost of the device, while at the same time preserving its performance characteristics. However, the ionic composition of the system and the physicochemical properties required for the optimization of the electrolyte composition have not been systematically studied in literature. The present paper reports on the studies into the ionic composition, viscosity, density and melting temperatures of the IL across wide temperature and concentration ranges. Raman spectroscopy revealed the presence of AlCl₄⁻, Al₂Cl₇⁻ and Et₃NH⁺ ions in the electrolyte, and the trends of their concentration changes are similar to the behaviors reported for other chloroaluminate ILs. Visual polythermal method and differential scanning calorimetry (DSC) were used to obtain the phase diagram of the electrolyte. The melting temperature of the system increases with the ratio of aluminum chloride to the organic salt (N) and reaches its maximum at N = 1.0 followed by its decrease down to 234 K at N = 1.7. The IL with N = 1.95 displays only glass transition at cooling. The shape of the DSC curves for the ILs is similar to that of the DSC curves obtained at heating isothermally crystallized polymers. The temperature and concentration dependences of density are described by a linear function; however, the concentration dependences contain a bend at N = 1.0. The viscosity of the ILs decreases with the growth of temperature and aluminum chloride concentration. The temperature dependence of viscosity is non-linear and can be described by the Vogel-Fulcher-Tammann equation. The results obtained indicate that the ILs with N &gt; 1 undergo a structural change due to the formation of Al₂Cl₇⁻ ion. ILs with a high content of Al₂Cl₇⁻ anion (N &gt; 1.5) are the most viable choice for electrolytes of AIBs, since they offer a relatively low melting temperature and their viscosity is comparable with that of other chloroaluminate ILs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127411"},"PeriodicalIF":5.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vitamin E TPGS-emulsified poly-ε-caprolactone nanoparticles increase curcumin in vitro cytotoxic effect and inhibitory metastatic characteristics in prostate cancer cells","authors":"Jennifer Thayanne Cavalcante de Araújo ,&nbsp;Alberto Gomes Tavares Junior ,&nbsp;Aline Martins dos Santos ,&nbsp;Barbara Bassani ,&nbsp;Maria Teresa Palano ,&nbsp;Raffaella Bombelli ,&nbsp;Douglas M. Noonan ,&nbsp;Lorenzo Mortara ,&nbsp;Antonino Bruno ,&nbsp;Marlus Chorilli","doi":"10.1016/j.molliq.2025.127403","DOIUrl":"10.1016/j.molliq.2025.127403","url":null,"abstract":"<div><div>Curcumin (CUR), a polyphenol obtained from <em>Curcuma longa</em> L., possesses promising properties for prostate cancer (PCa) treatment. The use of polymeric nanoparticles containing the surfactant D-α-tocopheryl polyethylene glycol 1000 succinate (TPGS) can improve the aqueous solubility and low bioavailability of CUR, in addition to increasing the drug/nanoparticles accumulation at tumor sites. Thus, the present work aims to develop poly-ε-caprolactone (PCL) nanoparticles containing TPGS loaded with CUR (CUR-NP) and evaluate their antitumor activities, <em>in vitro</em> activity, against two different PCa cell lines (PC-3 and DU-145). The nanoparticles used were smaller than 200 nm. They are homogeneously distributed by DLS and NTA, with a zeta potential of −30 mV, encapsulation efficiency of 88 %, and maintaining stability for 90 days of analysis. In the Fourier Transform Infrared, CUR, polymer, and TPGS characteristic bands were observed in CUR-NP. In addition, CUR-NP demonstrated controlled release <em>in vitro</em> with 98 % in 48 h in PBS pH 7.4 + 1 % Tween® 80. In the <em>in vitro</em> biological assays, CUR-NP demonstrated greater cell uptake potential for PC-3 cells than for DU-145 cells and more potent cytotoxic activity than free CUR in a dose and time-dependent manner. CUR-NP reduced cell adhesion capabilities in both PCa cells, in addition to good inhibitory action cell migration and invasion for the DU-145 PCa cell. However, the CUR-NP did not inhibit cell invasion for PC-3 cells. These promising results may contribute to the search for alternative substances associated with nanotechnology that are active against PCa cells.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127403"},"PeriodicalIF":5.3,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143686110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}