Journal of Molecular Liquids最新文献

{"title":"Thermal conductivity of graphene nanofluids via defect engineering: a computational approach","authors":"Gabriel J. Olguin-Orellana ,&nbsp;María B. Camarada ,&nbsp;German J. Soldano ,&nbsp;Jans Alzate-Morales ,&nbsp;Marcelo M. Mariscal","doi":"10.1016/j.molliq.2025.129220","DOIUrl":"10.1016/j.molliq.2025.129220","url":null,"abstract":"<div><div>We present a molecular dynamics study on the thermal conductivity (<span><math><mi>κ</mi></math></span>) of graphene-based nanofluids, examining monolayer (mG), bilayer (bG), and trilayer (tG) graphene immersed in liquid argon. At 300 K, pristine mG displayed the highest <span><math><mi>κ</mi></math></span> = 2700 W/mK, confirming its outstanding phonon transport capacity. Introducing 5% centralized vacancies (mG5C) reduced <span><math><mi>κ</mi></math></span> to 2257 W/mK, whereas decentralized defects (mG5D) caused a steeper decline to 2080 W/mK. The random-defect configuration (mG5R) exhibited an even stronger suppression, reaching only 1824 W/mK, which highlights the disruptive effect of stochastic defect topology on phonon propagation. Increasing the vacancy concentration to 15% further reduced the thermal response: <span><math><mi>κ</mi></math></span> dropped to 1847 W/mK for mG15C and to 1647 W/mK for mG15D. This systematic reduction demonstrates that both defect density and spatial distribution critically modulate phonon scattering. The same tendency was maintained throughout the 100–800 K range and was reproduced in the bG and tG models.</div><div>To elucidate the underlying mechanisms, we computed the vibrational density of states (VDOS) from velocity autocorrelation functions. Defective models exhibited the suppression of high-frequency phonon modes ( 50 THz) and an enhancement of low-frequency localized vibrations (<span><math><mo>&lt;</mo></math></span> 30 THz), indicating increased phonon scattering and confinement of vibrational modes. Radial distribution function (RDF) analysis revealed that centralized defects promote more ordered argon layering near the graphene surface, enhancing interfacial thermal coupling. In contrast, decentralized vacancies reduced this structural order and likely increased interfacial resistance.</div><div>These findings demonstrate that thermal conductivity in graphene nanofluids can be tuned through defect engineering, balancing intrinsic phonon transport with interfacial coupling. This provides valuable guidance for optimizing nanofluids in thermal management technologies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129220"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923375","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":"Mixture of zwitterionic sulfobetaine and anionic polyoxyethylenated sulfate derived from coconut oil: Difference in micellization behavior induced by glycerol and glycol","authors":"Jin Long Xu ,&nbsp;Zhao Hua Ren ,&nbsp;Ying Peng ,&nbsp;Yu Bai ,&nbsp;Zhou Wen Lu ,&nbsp;Wen Di Yang","doi":"10.1016/j.molliq.2025.129178","DOIUrl":"10.1016/j.molliq.2025.129178","url":null,"abstract":"<div><div>The micellization behavior of mixture of two coconut oil based surfactants (zwitterionic amidopropyl hydroxysultaine and anionic polyoxyethylenated sulfate) was investigated using three techniques of the surface tension, the conductivity and the fluorescence spectra in two aqueous solutions containing glycerol and glycol, and the effect of alcohol on the interaction between two surfactants was discussed. Some thermodynamic models (including the pseudophase separation model, the Clint's model, the Rubingh's model, etc.) were adopted to estimate the related micellization parameters. In presence of glycerol or glycol, the synergistic and nonideal interaction between two surfactants depends largely on the composition in bulk solution. The steric hindrance, electrostatic interaction between two surfactants and the hydration of molecular chain, etc. are used to account for the intermolecular behavior. Alcohols with different dielectric constants induce the change of cohesive energy density of bulk solution and then influence the conformation and the hydration behavior of surfactant molecule, consequently changing the micellization process. In comparison to the case of glycol, the presence of glycerol promotes the incorporation of zwitterionic surfactant into mixed micelle in solutions enriched in anionic surfactant and while the reverse tendency appears in other solutions. Consequently, the optimum mixing ratio is about 0.63 in presence of glycerol and while it is delayed to about 0.70 on adding glycol. The fluorescence probing also is adopted to discuss the micellization process based on the aggregation number and the pyrene 1:3 ratio. The excess free energy change indicates a spontaneous process of micellization and again confirms the more advantage in presence of glycerol relative to that in water-glycol. These findings are to understand the micellization process and further to provide some foundational data for the design of surfactant formulations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129178"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923381","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":"Light polarization control properties of long-pitch translationally invariant cholesterics with homeotropic boundary conditions","authors":"Tatevik Sarukhanyan ,&nbsp;Mushegh Rafayelyan ,&nbsp;Andrey Malinchenko ,&nbsp;Ashot Gevorgyan ,&nbsp;Anushavan Makaryan ,&nbsp;Roma Alaverdyan ,&nbsp;Rafik Hakobyan","doi":"10.1016/j.molliq.2025.129218","DOIUrl":"10.1016/j.molliq.2025.129218","url":null,"abstract":"<div><div>Cholesteric liquid crystals with long pitch and externally controlled conditions present unique opportunities for manipulating the polarization state of the light. In this paper, the optical properties of long-pitch cholesterics with homeotropic boundary conditions have been investigated theoretically and experimentally. A translationally invariant helical configuration has been obtained for less than critical thicknesses, where the molecular alignment is fully homeotropic, by applying an electric field. It has been shown that at certain discrete values of the applied voltages, the rotation of the polarization plane of incident linearly polarized light does not depend on either the polarization angle of the incident light or the wavelength of the light, at least in the 400–600 nm range and in the 172.5 × 172.5 μm cell area. We investigate how spatial variations within a liquid-crystal cell can influence the polarization of transmitted light and explore the possibility of achieving controllable polarization states using a single cell. These results highlight the potential of such systems for use in tunable photonic elements and advanced polarization control devices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129218"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923509","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":"Wettability-driven boiling transitions in nanochannels from molecular dynamics study","authors":"Md. Nurannabi Miah ,&nbsp;Muhammad Rizwanur Rahman ,&nbsp;Mohammad Nasim Hasan","doi":"10.1016/j.molliq.2025.129217","DOIUrl":"10.1016/j.molliq.2025.129217","url":null,"abstract":"<div><div>Phase-change heat transfer in liquids has gained significant importance with the growing demand for efficient thermal management in compact, high-heat-flux devices. Nanochannel boiling offers a promising approach to overcoming the limitations imposed by reduced dimensions and elevated heat densities. In this study, molecular dynamics simulations are used to examine the influence of heater length (<em>H</em>_{<em>length</em>}) and solid-fluid interaction potentials (<em>W</em>_<em>phi</em>/<em>W</em>_<em>pho</em>) on the phase-change heat transfer characteristics of bubble-induced nanochannel flow. The results reveal that bubble nucleation initiates when the local kinetic energy surpasses the potential energy, effectively reducing the total energy to zero at that location. A surrounding region of particles in the liquid phase with elevated potential energy is observed near the bubble nucleus, which promotes both nucleation and subsequent heat transfer. Among the considered configurations, the longest heater (<em>H</em>_<em>200</em>) under hydrophilic wetting conditions (<em>W</em>_<em>phi</em>) enables the earliest bubble nucleation, attributed to its enhanced ability to overcome energy barriers due to higher thermal efficiency. As the heater surface area increases, more fluid molecules interact directly with the heated surface, leading to heat accumulation at multiple sites, contrasting with the localized accumulation observed in shorter heaters. This spatial distribution results in a transition from a smooth, well-structured bubble propagation pattern for the shortest heater to a more chaotic and random propagation behavior as heater length increases. Under hydrophilic conditions, a distinct nonevaporating layer, characterized by fluid atoms with minimal potential energy, is consistently identified at the heater surface. This layer significantly enhances both energy transfer and bubble propagation. In contrast, hydrophobic surfaces exhibit delayed nucleation, and a pronounced vapor shielding effect, especially in case of longer heater lengths, which markedly hampers heat transfer. This study offers a molecular-scale understanding of the involved interplay between heater geometry and wetting behavior in bubble-induced nanochannel flows, providing valuable guidance for the design of efficient nanoscale thermal management systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129217"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923510","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, ultrasonic, transport and UV spectral investigations of l-ascorbic acid in aqueous [Bmim][Cl]/[Bmim][BF4] media at several temperatures and concentrations","authors":"Brij Mohan ,&nbsp;Richu ,&nbsp;Anil Kumar ,&nbsp;Ashwani Kumar","doi":"10.1016/j.molliq.2025.129209","DOIUrl":"10.1016/j.molliq.2025.129209","url":null,"abstract":"<div><div>Herein, the current research is concerned with the appraisal of physicochemical behavior of <span>l</span>-ascorbic acid in H₂O as well as (0.05, 0.10 and 0.15 mol.kg⁻¹) [Bmim][Cl]/[Bmim][BF₄] + H₂O media at distinct temperatures commencing 293.15 K to 313.15 K and investigational pressure, <em>P</em> = 0.1 MPa. The physicochemical properties have been studied for the interpretation of various probable interactions prepondering in the premeditated mixtures. For all the investigated solutions, the insinuated density, velocity of sound and dynamic viscosity values have been employed for the determination of several parameters like apparent molar volume (<em>V</em>_<em>φ</em>), apparent molar isentropic compression (<em>K</em>_{<em>φ,s</em>}), limiting apparent molar volume (<em>V</em>^<em>0</em>_<em>φ</em>), limiting apparent molar isentropic compression (<em>K</em>^<em>0</em>_{<em>φ,s</em>}), limiting apparent molar volume of transfer <em>(∆</em>_<em>tr</em><em>V</em>^<em>0</em>_<em>φ</em>), limiting apparent molar isentropic compression of transfer (<em>∆</em>_<em>tr</em><em>K</em>^<em>0</em>_{<em>φ,s</em>}), limiting apparent molar expansibility (<em>E</em>^<em>0</em>_<em>φ</em>), viscosity <em>A</em>, <em>B</em>-coefficients, (<em>∂</em>^<em>2</em><em>V</em>^<em>0</em>_<em>φ</em><em>/∂T</em>^<em>2</em>), <span><math><mrow><mfrac><mi>dB</mi><mrow><mspace></mspace><mi>dT</mi></mrow></mfrac></mrow></math></span> and thermodynamic properties (<span><math><mrow><msubsup><mi>Δμ</mi><mn>1</mn><mn>0</mn></msubsup><mo>,</mo><msubsup><mi>Δμ</mi><mn>2</mn><mn>0</mn></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mi>ΔH</mi><mn>2</mn><mn>0</mn></msubsup></mrow></math></span>, <em>T</em><span><math><mrow><msubsup><mi>ΔS</mi><mn>2</mn><mn>0</mn></msubsup></mrow></math></span>) at distinct temperatures. From the obtained results, it has been manifested that there is a progression in solute-IL interactions with increase in concentration of IL. Further, on evaluation of the results of <span><math><mrow><mfrac><mi>dB</mi><mrow><mspace></mspace><mi>dT</mi></mrow></mfrac></mrow></math></span> and (<em>∂</em>^<em>2</em><em>V</em>^<em>0</em>_<em>φ</em><em>/∂T</em>^<em>2</em>), it has been figured out that <span>l</span>-ascorbic acid shows structure breaking behavior in the chosen solvent media. Additionally, via UV-vis spectral examination, it has been conceded that there is supremacy of effective hydrophilic interactions amid <span>l</span>-ascorbic acid and [Bmim][Cl]/[Bmim][BF₄] in the prepared mixtures which is in synchronization with the outcomes of other physicochemical studies.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129209"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145895845","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":"Computational exploration of anti-cancer potential of selected endophytic and epiphytic compounds against cyclin-dependent kinase 8","authors":"Muhammad Mansoor Kamal ,&nbsp;Zahraa R. Jabar ,&nbsp;Kalsoom Khan ,&nbsp;Saad Amin ,&nbsp;Asad Ullah ,&nbsp;Syed Ainul Abideen ,&nbsp;Mohammad Abdullah Aljasir ,&nbsp;Alhanouf I. Al-Harbi ,&nbsp;Taghreed N. Almanaa ,&nbsp;Saeed Ullah Khattak ,&nbsp;Muhammad Irfan ,&nbsp;Sajjad Ahmad","doi":"10.1016/j.molliq.2025.129212","DOIUrl":"10.1016/j.molliq.2025.129212","url":null,"abstract":"<div><div>The fundamental features of all cancer types include uncontrolled gene activity and abnormal cell growth. In human cells, vital processes such as the cell cycle and gene transcription are regulated by cyclin-dependent kinases (CDKs). Due to the potential role of this enzyme in cancer development, it is a key target for the development of new therapeutic agents, especially those that are both effective and specific. This study employed computational methods, including molecular docking, molecular dynamics (MD) simulations, and ADMET profiling, to identify potential CDK8 inhibitors derived from endophytic and epiphytic microbes of Pakistani medicinal plants. Additionally, phytochemicals from Pakistani plants, especially those with reported anti-cancer effects, were sourced from existing literature. Out of 20 compounds evaluated, violacein (Top-1), ursolic acid (Top-2), and oleanolic acid (Top-3) stood out as promising candidates. These compounds showed favorable binding free affinities of −8.7 kcal/mol, −8.6 kcal/mol, and −8.5 kcal/mol, respectively, compared to the control compound, N-[(4-Chlorophenyl) Methyl] Quinazolin-4-Amine, which had a binding affinity of −7.1 kcal/mol. Furthermore, drug-likeness evaluations confirmed that all three phytochemicals adhere to Lipinski's Rule of Five (Ro5). MD simulations confirmed the stability of the top phytochemical-protein complexes over 100 ns. Violacein, ursolic acid, and oleanolic acid consistently exhibited RMSD values lower than those of the control (6.21 Å), with average RMSD values of 4.34 Å, 3.48 Å, and 4.29 Å, respectively. Additionally, salt bridge analysis showed that these compounds changed the usual salt bridge network with CDK8 to form new electrostatic interactions, which may improve their binding stability. The computational results from salt bridge and PCA analyses provide a strong basis for future drug development and experimental testing targeting CDK8 in cancer treatment. MMGBSA/MMPBSA calculations identified violacein as the most promising compound, with scores of −85.33 kcal/mol and −86.73 kcal/mol, respectively. Furthermore, violacein created the most ordered and stable complex based on entropy energy estimates. Overall, this study is an initial framework. Further in vitro or in vivo research is needed to determine whether violacein, ursolic acid, and oleanolic acid can effectively inhibit CDK8.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"444 ","pages":"Article 129212"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882297","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":"Density, dynamic viscosity, and saturated vapor pressure of four difluoroaniline isomers at different temperatures and atmospheric pressure","authors":"Meiqiong Yu ,&nbsp;Ahai Shahe ,&nbsp;Jie Zou ,&nbsp;Yixin Hu ,&nbsp;Yuxuan Yang ,&nbsp;Shucui Han ,&nbsp;Jinbei Yang","doi":"10.1016/j.molliq.2025.129219","DOIUrl":"10.1016/j.molliq.2025.129219","url":null,"abstract":"<div><div>Difluoroanilines are key fine chemical intermediates, widely used in dyestuff, pharmaceutical, and pesticides, but literature on their thermophysical properties remains limited. In this work, experimental measurements of thermophysical properties were carried out for four pure difluoroaniline isomers (2,6-difluoroaniline, 2,4-difluoroaniline, 2,5-difluoroaniline, and 3,4-difluoroaniline) at atmospheric pressure over defined temperature ranges: density (293.15–353.15 K), dynamic viscosity (293.15–353.15 K), and saturated vapor pressure (336–465 K). For each isomer, 13 data points were collected for density, 13 data points for dynamic viscosity (11 points for 3,4-difluoroaniline due to bubble formation above 343.15 K), and 22 data points for saturated vapor pressure. The instrumental uncertainties are: temperature (±0.02 K for density, ±0.005 K for dynamic viscosity, ±0.1 K for saturated vapor pressure), pressure (±0.2 kPa), density (±5 × 10⁻⁵ g/cm³), and dynamic viscosity (0.1 % relative standard uncertainty). The density-temperature dependence was successfully correlated using the DIPPR equation. Meanwhile, dynamic viscosity data were analyzed via the Litovitz, Ghatee, VFT, and Andrade models, among which the VFT model yielded the most accurate predictions. Furthermore, the Antoine and Riedel equations facilitated precise correlation of saturated vapor pressure with temperature. Additionally, the isobaric thermal expansion coefficient was derived from the density dataset, and the molar vaporization enthalpies of four of the target isomers were estimated employing the Clausius-Clapeyron equation. Collectively, the thermophysical properties of these pure components are crucial for the development and optimization of separation processes involving the four difluoroaniline isomers.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"444 ","pages":"Article 129219"},"PeriodicalIF":5.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881732","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":"In silico design of a multi-epitope vaccine against Providencia Stuartii using reverse vaccinology and immunoinformatics approaches","authors":"Miraj Ud Din ,&nbsp;Sajjad Ahmad ,&nbsp;Lai Xiangdong ,&nbsp;Muhammad Faizan Munawer ,&nbsp;Xiaohui Liu ,&nbsp;Hui Jiang ,&nbsp;Xuemei Wang","doi":"10.1016/j.molliq.2025.129160","DOIUrl":"10.1016/j.molliq.2025.129160","url":null,"abstract":"<div><div><em>Providencia stuartii</em> is an opportunistic pathogen responsible for healthcare-associated infections, particularly in immunocompromised patients, and is known for its alarming multidrug resistance. This pathogen poses significant treatment challenges, as current therapeutic options are often costly and largely accessible only in developed countries. Hence, developing an effective vaccine is crucial for preventing the infections caused by the pathogen. In the current study, an in-silico epitope-based vaccine was designed against <em>P. stuartii</em> by employing immunoinformatics and reverse vaccinology techniques. The pathogen's proteome was filtered, and two key antigens, Fimbrial protein and outer membrane protein A (OmpA), were identified, and epitopes were predicted for these proteins. Epitopes were combined with the help of linkers, and a multi-epitope vaccine was produced. The in silico immune simulation indicated that it can elicit a powerful immune reaction in the host. During a molecular docking study, the designed vaccine docked to the immune receptors, such as MHC-I, MHC-II, and TLR-4, and revealed a high affinity for interacting with the immune receptors. The vaccine was cloned and incorporated into the <em>E. coli</em> expression system for better expression. Molecular dynamics simulation validated the vaccine efficacy, suggesting that the vaccine can be a good candidate to combat the infection caused by <em>P. stuartii</em>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"444 ","pages":"Article 129160"},"PeriodicalIF":5.2,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145882291","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":"Electrochemical and spectrophotometric study of bismuth nitrate interaction with orange G and Giemsa dyes: Cyclic voltammetry, complex stability, and biological activities","authors":"Marwa S. Sultan ,&nbsp;Magda E. Hammad ,&nbsp;Mohamed M. Eldefrawy ,&nbsp;Esam A. Gomaa ,&nbsp;Elsayed M. AbouElleef","doi":"10.1016/j.molliq.2025.129139","DOIUrl":"10.1016/j.molliq.2025.129139","url":null,"abstract":"<div><div>The electrochemical behavior of Bismuth Nitrate [Bi(NO₃)₃] was investigated using cyclic voltammetry (CV) in 0.1 M nitric acid at 300.15–301.15 K with a glassy carbon electrode. The effect of scan rate and dye addition (Orange G and Giemsa) on the redox behavior of Bi(III) was examined. Kinetic and thermodynamic parameters, including diffusion coefficients, surface coverage, and Gibbs free energies, were evaluated. The formation of 1:1 Bi³⁺–dye complexes was confirmed through UV–Vis spectroscopy, showing bathochromic (Δλ = +16–17 nm) and hyperchromic effects, indicating strong metal–ligand coordination. Formation constants obtained from Job's and Benesi–Hildebrand methods (K_f ≈ 2 × 10⁹ L mol⁻¹; ΔG° ≈ −50 kJ mol⁻¹) reveal spontaneous complexation. Cyclic voltammetric data corroborated the spectroscopic findings, showing decreased i_pa/i_pc and diffusion coefficients upon dye addition. The method was successfully applied to determine Bi(III) in water spike samples. PASS Online and antibacterial assays demonstrated promising antibacterial and antiviral activity of Orange G and its Bi(III) complex, particularly against <em>Staphylococcus aureus</em>, <em>E. coli</em>, and <em>Klebsiella pneumoniae</em>. The study provides a comprehensive electrochemical–spectroscopic–biological insight into Bi(III)–dye interactions, offering potential environmental and biomedical applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129139"},"PeriodicalIF":5.2,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923504","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":"Graphene oxide nanosheet as a nanocarrier for the PARP inhibitor NU1025: A DFT and molecular dynamics study","authors":"Fahime Alikhoshi ,&nbsp;Ali Arab ,&nbsp;Mehdi Sadeghi","doi":"10.1016/j.molliq.2025.129213","DOIUrl":"10.1016/j.molliq.2025.129213","url":null,"abstract":"<div><div>In this study, the interaction of the anticancer drug NU1025, a potent PARP inhibitor, with a graphene oxide nanosheet (GONS) as a potential nanocarrier was investigated using density functional theory (DFT) calculations. Comprehensive analyses were performed, including electronic properties, adsorption energies, thermodynamic parameters, UV–Vis spectroscopy, and atoms-in-molecules (AIM) analysis. The results revealed that complex A between NU1025 and GONS exhibited the highest stability with the adsorption energy of −72.42 kJ/mol. The hydrogen bonds performed between the drug and functional groups on the GONS surface were identified as key stabilizing factors. Moreover, changes in the UV–Vis spectrum after drug adsorption indicated effective interactions with the nanocarrier. Additionally, to assess the dynamic behavior of the drug in a biological environment, molecular dynamics (MD) computations were employed for the interaction between NU1025 and its biological target, the PARP1 protein with PDB ID: <span><span>5HA9</span><svg><path></path></svg></span>. Analysis of RMSD, RMSF, and radius of gyration (<em>R</em>_g) parameters confirmed the structural stability of the NU1025–protein complex during the simulation. Overall, the results demonstrate that NU1025 not only exhibits efficient interaction with the GONS nanocarrier but also retains stable binding to its target protein, indicating its promise for use in targeted drug delivery systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"445 ","pages":"Article 129213"},"PeriodicalIF":5.2,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923508","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}