Journal of Molecular Liquids最新文献

{"title":"Defective dicubane cobalt clusters as selective anticancer agents: dual DNA/BSA targeting and structural-biological correlations","authors":"Mahtab Gheytasi Zarouny ,&nbsp;Shayan Golpar Kavishahi ,&nbsp;Zahra Asadi ,&nbsp;Michal Dusek ,&nbsp;Monika Kucerakova ,&nbsp;Banafsheh Rastegari","doi":"10.1016/j.molliq.2026.129330","DOIUrl":"10.1016/j.molliq.2026.129330","url":null,"abstract":"<div><div>Two novel tetranuclear mixed-valence cobalt (II/III) clusters (<strong>C1</strong> and <strong>C2</strong>), featuring defective dicubane architectures, were synthesized and structurally characterized <em>via</em> single-crystal X-ray diffraction and complementary spectroscopic techniques. Both clusters crystallize in a triclinic system (space group P-1), exhibiting two missing vertices in the dicubane core. Comprehensive <em>in-vitro</em> interaction studies were conducted with fish sperm DNA (FS-DNA) and bovine serum albumin (BSA) for the free ligand (<strong>H</strong>_{<strong>3</strong>}<strong>L</strong>) and both clusters. DNA-binding assays including, UV–Vis spectroscopy titration, fluorescence quenching, cyclic voltammetry, viscosity measurements, circular dichroism, and molecular docking, revealed intercalation as the dominant binding mode. Binding affinities followed the order <strong>C2</strong> &gt; <strong>C1</strong> &gt; <strong>H</strong>_{<strong>3</strong>}<strong>L</strong>, underscoring the role of structural features in nucleic acid interaction. Protein-binding studies using fluorescence quenching, UV–Vis spectroscopy, synchronous spectroscopy, site-marker analysis, circular dichroism, and docking simulations indicated preferential binding at site (I) of BSA. The affinity trend (<strong>C1</strong> &gt; <strong>C2</strong> &gt; <strong>H</strong>_{<strong>3</strong>}<strong>L</strong>) again highlighted the influence of cluster geometry. Hirshfeld surface analysis provided further insight into intermolecular interactions. Biological evaluation against leukemia cell lines demonstrated selective cytotoxicity, with both clusters inducing DNA fragmentation, elevated ROS generation, and S-phase cell cycle arrest, ultimately triggering apoptosis in Jurkat cells.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129330"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187240","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":"Ferroelectric and dielectric studies of a ferroelectric liquid crystal (FLC) dispersed ferroelectric nanoparticles (NPs): Impact of NP dispersions on the rotational viscoelastic properties of the FLC","authors":"Alejandro Segovia Mera ,&nbsp;Yahia Boussoualem ,&nbsp;Benoıt Duponchel ,&nbsp;Yaochen Lin ,&nbsp;Jean-François Blach ,&nbsp;Sébastien Saitzek ,&nbsp;Carine Davoisne ,&nbsp;Redouane Douali ,&nbsp;Abdelylah Daoudi","doi":"10.1016/j.molliq.2026.129363","DOIUrl":"10.1016/j.molliq.2026.129363","url":null,"abstract":"<div><div>This study focuses on the effects of dispersing tin thiohypodiphosphate ferroelectric nanoparticles (Sn₂P₂S₆) on the structural, ferroelectric, and dielectric properties of a ferroelectric liquid crystal (SmC*) phase. Our findings show that nanoparticle dispersion leads to modifications in phase transition temperatures, spontaneous polarization, and dielectric relaxation modes associated with ferroelectricity. These effects are attributed to changes in the viscoelastic parameters of the SmC* phase. Two concentration regimes were identified: at low concentrations, nanoparticles are well-dispersed, introducing local defects in the smectic layers and distortions in the helical structure, thereby enhancing the viscoelastic properties of the FLC. At higher concentrations, aggregation of nanoparticles reduces the dispersion effects, and the nanocomposite behavior tends to resemble that of the pure liquid crystal.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129363"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187233","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":"Synthesis, characterization, and theoretical investigation of picolinaldehyde-derived liquid crystals with cinnamate and chalcone functionalities","authors":"Jaimin Panchal ,&nbsp;Priyanka Yadav ,&nbsp;Vinay S. Sharma ,&nbsp;Hitendra Mali ,&nbsp;Parth Parmar ,&nbsp;Hemant R. Prajapati","doi":"10.1016/j.molliq.2026.129365","DOIUrl":"10.1016/j.molliq.2026.129365","url":null,"abstract":"<div><div>A newly picolinaldehyde embedded chalcone-cinnamate linked heterocyclic compounds <strong>(d</strong>_{<strong>1</strong>}<strong>-d</strong>_{<strong>4</strong>}<strong>)</strong> were obtained and fully characterized by spectroscopic techniques. All four pyridine-based derivatives were examined for their thermal and liquid crystalline behavior. One terminal end of the phenyl ring has been replaced by variable alkoxy side chain whereas the other terminal end was fixed with chalcone substituted with pyridine core. All four calamitic LCs displayed nematic type mesomorphic properties confirmed by POM study. For better understanding about the correlation between mesophase with respect to molecular structure, structure property relationship has been carried out with the comparison of structurally related similar series. The phase transition behavior and thermal stability of all four compounds were examined using DSC. The TGA analysis revealed thermal stability of molecules up to 400 °C. All compounds displayed an enantiotropic nematic phase with narrow mesophase range up to 35 °C (cooling) and broad thermal stability. The DFT calculations were performed for all four compounds to investigate the electronic properties and reactivity. Relatively high bandgap values of 3.7 eV were calculated which was consistent with all compounds in series. The relationship between the mesophase behavior of the heterocyclic framework and its electronic properties (dipole moment, HOMO-LUMO levels, bandgap, polarizability) was systematically analyzed. The findings highlight the influence of molecular architecture on phase stability, mesophase range, and transition temperatures, offering insights into structure-property correlations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"448 ","pages":"Article 129365"},"PeriodicalIF":5.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146187234","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":"Insights into spectrofluorimetric analysis in deep eutectic solvents","authors":"Zeliha Akçin,&nbsp;Tuğçe Emre,&nbsp;Orhan Gezici","doi":"10.1016/j.molliq.2026.129325","DOIUrl":"10.1016/j.molliq.2026.129325","url":null,"abstract":"<div><div>Deep eutectic solvents (DESs) have recently attracted considerable attention as tunable liquid media capable of modulating the photophysical behavior of dissolved species. In this study, the fluorescence characteristics of Rhodamine B were systematically investigated in two model DESs—choline chloride/urea (DES-U) and choline chloride/ethylene glycol (DES-E)—and their aqueous mixtures. The results demonstrate that DES composition and water content exert a pronounced influence on fluorescence intensity, emission wavelength, detection limits, and dynamic linear ranges. Compared to water, DES-based systems generally enhance fluorescence response, induce bathochromic shifts, and provide lower limit of detection, albeit with narrower linear dynamic ranges. These effects are attributed primarily to solvent-controlled protonation–deprotonation equilibria and aggregate formation arising from the unique microenvironments of DESs. The findings highlight the potential of DESs as designable media for fluorescence-based analytical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"447 ","pages":"Article 129325"},"PeriodicalIF":5.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102575","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":"Ultrasound regulation of trypsin-enrofloxacin binding and conformational changes","authors":"Jiahao Li ,&nbsp;Shiwei Chen ,&nbsp;Chennan Zheng ,&nbsp;Yijin Chang ,&nbsp;Dazhi Zhou ,&nbsp;Fengming Li ,&nbsp;Changchun Hao","doi":"10.1016/j.molliq.2026.129264","DOIUrl":"10.1016/j.molliq.2026.129264","url":null,"abstract":"<div><div>This study investigates how ultrasound influences the interaction between trypsin (TRP) and enrofloxacin (ENRO) using integrated spectroscopic analysis and molecular simulations. The results show that ENRO quenches TRP fluorescence mainly through a static mechanism, with ultrasound enhancing the quenching effect and inducing more pronounced microenvironmental changes around Trp residues compared with thermal treatment. Circular dichroism analysis indicates that ultrasound leads to slight increases in β-sheet content and decreases in random coil, suggesting local structural ordering rather than unfolding. Molecular docking and dynamics simulations further confirm the stability of the TRP–ENRO complex and support the experimentally observed binding behavior. While the study provides molecular-level insight into how ultrasound modulates protein–ligand interactions, limitations remain, including the lack of enzymatic activity assays, cavitation characterization, and quantitative binding free-energy calculations. These findings establish a basis for future mechanistic and functional investigations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"447 ","pages":"Article 129264"},"PeriodicalIF":5.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102573","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":"Dimeric triazole-chalcone conjugate as multi-target directed β-amyloid inhibitor","authors":"Shivani Daksh ,&nbsp;Shashank Deep ,&nbsp;Anupama Datta","doi":"10.1016/j.molliq.2026.129327","DOIUrl":"10.1016/j.molliq.2026.129327","url":null,"abstract":"<div><div>The aggregation of the Aβ₄₂ protein and its interaction with metal ions are key contributors to the progression of neurodegenerative diseases, presenting significant challenges in developing effective therapeutic strategies. This study evaluated the triazole-chalcone conjugate, (<em>E</em>)-3-(4-(dimethylamino)phenyl)-1-(4-((1-(2-(4-((E)-3-(4(dimethylamino)phenyl) acryloyl)phenoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)prop-2-en-1-one (L1), as a multi-target-directed ligand by assessing its Aβ₄₂ aggregation inhibition and disaggregation efficiency, metal-chelating ability, and its potential to attenuate metal-induced oxidative stress. Molecular docking studies revealed that L1 has a greater binding affinity towards Aβ₄₂ protofibril than the monomeric counterpart. Here, the two chalcone moieties were conjugated via click chemistry, employing a triazole linker known for its metal chelation properties and biological activity enhancement. In vitro thioflavin-T fluorescence assays demonstrated that L1 effectively inhibited self-induced Aβ₄₂ aggregation, achieving a maximum inhibition of 72.4 ± 2.3% at a 1:2 (Aβ₄₂:L1) molar ratio, with an IC₅₀ value of 3.19 ± 0.07 μM. Furthermore, L1 exhibited strong copper-chelating ability with a 2:1 (L1:Cu²⁺) stoichiometry and significantly attenuated Cu²⁺-induced Aβ₄₂ aggregation, displaying an IC₅₀ value of 5.41 ± 0.13 μM. In a Cu-ascorbate redox system, L1 markedly suppressed hydroxyl radical generation, indicating effective mitigation of metal-induced oxidative stress. Cellular studies using SH-SY5Y neuroblastoma cells confirmed the non-toxic nature of L1 and demonstrated substantial protection against Aβ₄₂-induced cytotoxicity. Collectively, these findings establish L1 as a promising multifunctional candidate that simultaneously inhibits Aβ₄₂ aggregation, disrupts preformed fibrils, chelates metal ions, and reduces oxidative stress, highlighting the therapeutic potential of dimeric triazole–chalcone conjugates for neurodegenerative disease intervention.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"447 ","pages":"Article 129327"},"PeriodicalIF":5.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146102574","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":"Developments in green nanotechnology: biogenic synthesis, mechanisms, applications","authors":"Charu Agarwal ,&nbsp;Levente Csóka","doi":"10.1016/j.molliq.2026.129307","DOIUrl":"10.1016/j.molliq.2026.129307","url":null,"abstract":"<div><div>The conventional methods for fabrication of nanomaterials have heavily relied on the use of toxic chemicals for their reduction and stabilization as well as organic solvents, which are detrimental to the ecosystem. Thus, developing sustainable synthesis methods in line with the principles of “green” chemistry has always taken foremost precedence and at the same time, been a challenge. Over the past few decades, the synthesis of nanomaterials using environment-friendly agents has captivated the research community around the globe. A variety of plant extracts and microbes have been explored for the biogenic synthesis of different nanomaterials for myriad applications. This review aims to present the synthesis of nanomaterials using various green agents, their mechanism of formation and applications. Focus is also laid on how the morphology or property of the nanomaterials is influenced by different green agents or conditions during synthesis. Finally, the challenges and scope of using green agents for the synthesis of nanomaterials are presented.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129307"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074571","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":"QSPR modeling of the thermal properties of alkylammonium mesylates based on quantum-chemical descriptors: gas-phase vs. CPCM calculations","authors":"I.V. Fedorova ,&nbsp;K.A. Fedorov ,&nbsp;L.P. Safonova","doi":"10.1016/j.molliq.2026.129328","DOIUrl":"10.1016/j.molliq.2026.129328","url":null,"abstract":"<div><div>The present study demonstrates that the thermal properties of alkylammonium mesylate protic ionic liquids (PILs) can be reliably predicted using quantitative structure-property relationship (QSPR) models constructed from a relatively small dataset and quantum-chemical descriptors obtained from dispersion-corrected density functional theory (DFT-D) calculations. Multiple linear regression models were developed to estimate decomposition and melting temperatures based on two descriptor sets: one derived from gas-phase calculations and the other obtained using the Conductor-like Polarizable Continuum Model (CPCM, dielectric constant ε = 24.85) to account for solvation effects. These descriptors capture both the structural features of cations and ion pairs and reflect the ion-ion interactions characteristic of PILs. The best QSPR models, incorporating five to eight descriptors, showed excellent agreement with experimental data, achieving coefficients of determination (R²) greater than 0.9 and root mean square errors (RMSE) bellow 12 °C. Models based on CPCM-derived descriptors reproduced experimental values more accurately than those relying on gas-phase descriptors. External validation using two additional PILs confirmed the robustness and practical applicability of the proposed models for estimating thermal properties within this class of ionic liquids.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129328"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185157","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":"Exploring the interaction mechanism of the adsorption of red cabbage anthocyanins on silica from fossilized marine diatom rocks: adsorption equilibria modelling and DFT study","authors":"Jarrie P. Lima ,&nbsp;Adriana E. Costa-Sacchetto ,&nbsp;Toni J. Lopes ,&nbsp;Mara G.N. Quadri ,&nbsp;Marintho B. Quadri ,&nbsp;Erwin García-Hernández ,&nbsp;Adrian Bonilla-Petriciolet","doi":"10.1016/j.molliq.2026.129298","DOIUrl":"10.1016/j.molliq.2026.129298","url":null,"abstract":"<div><div>The separation of bioactive compounds, such as anthocyanins, is of considerable interest for their incorporation into chemical and industrial formulations. In this study, the adsorption behavior of anthocyanins (ANT) extracted from red cabbage onto a silica from fossilized marine diatom rocks (SAD), derived from fossilized marine diatomaceous earth, was systematically investigated. Batch adsorption experiments were conducted under different operational conditions, and the equilibrium data were analyzed using classical isotherm models as well as advanced multilayer statistical physics modeling. In addition, density functional theory (DFT) calculations were employed to elucidate the molecular-level interactions governing the adsorption process. The results demonstrated that acidic conditions (pH 3) favor ANT adsorption onto SAD. The adsorption capacity ranged from 31.28 ± 0.5 to 16.91 ± 0.9 mg g⁻¹ within the temperature range of 298–328 K. The Freundlich model adequately described the experimental equilibrium data, while the multilayer model provided deeper insight into the adsorption mechanism. Both experimental characterization and DFT simulations indicated that hydrogen bonding interactions, with an interaction energy of approximately −2.9 eV, play a dominant role in ANT adsorption. Thermodynamic analysis confirmed that the adsorption process is spontaneous and exothermic. Furthermore, SAD exhibited good regeneration performance, maintaining its adsorption capacity over up to seven adsorption–desorption cycles. These findings highlight the potential of SAD as an efficient and reusable adsorbent for the recovery of bioactive compounds in liquid-phase systems relevant to industrial applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129298"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185186","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":"Unravelling structure and dynamics of pyrrolidinium based amino acid ionic liquids for CO2 capture: A combined DFT and MD study","authors":"Khusboo Dubey,&nbsp;Raghu Nath Behera","doi":"10.1016/j.molliq.2026.129335","DOIUrl":"10.1016/j.molliq.2026.129335","url":null,"abstract":"<div><div>Amino acid based ionic liquids (AAILs), and in general ionic liquids, are versatile solvents for numerous applications, including gas capture. Here, we have investigated three AAILs ([Pyr][His], [Pyr][Lys], and [Pyr][Arg]) consisting of N-butyl, N-methyl pyrrolidinium [Pyr] cation with Lysine [Lys], Histidine [His], and Arginine [Arg] anions for CO₂ capture. The structure and interactions in neat AAILs and in the presence of CO₂ (AAIL-CO₂ complexes), and the mechanism of CO₂ absorption are investigated with DFT calculations along with Atoms-in-Molecules (AIM) analysis. The hydrogen bond interactions observed between the cation-anion pairs are predominantly electrostatic in nature, with moderate to weak strength. The HOMO-LUMO gaps of the AAILs are found to increase with CO₂ absorption. The [Pyr][His] system exhibits the lowest activation energy barrier for the CO₂ absorption reaction. Further insights into CO₂ binding, transport properties, and hydrogen-bond dynamics are obtained from classical molecular dynamics simulations. The density profile curves indicated that the CO₂ molecules are most likely accumulated at the CO₂/AAILs interfacial region, following the trend [Pyr][His] &gt; [Pyr][Arg] &gt; [Pyr][Lys]. The time-correlation functions for hydrogen bonds have been calculated to analyse the dynamic properties. The self-diffusion coefficients of ions increase, while the bulk densities of AAILs remain almost constant upon CO₂ binding. The [Pyr][Lys] system showed faster dynamics consistent with higher diffusion and ionic conductivity.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"446 ","pages":"Article 129335"},"PeriodicalIF":5.2,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185187","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}