Journal of Molecular Liquids最新文献

{"title":"Interactions between functionalized PEGylated gold nanoparticles and model biological membranes","authors":"Beata Tim ,&nbsp;Paulina Błaszkiewicz ,&nbsp;Emerson Coy ,&nbsp;Alina Dudkowiak","doi":"10.1016/j.molliq.2025.127501","DOIUrl":"10.1016/j.molliq.2025.127501","url":null,"abstract":"<div><div>A better understanding of the interaction mechanism between functionalized gold nanoparticles and cell membrane components helps study the impact of particulate matter on biomimetic systems. The paper reports how gold nanoparticles with different geometries (spherical and rod-shaped) were synthesized with slight modifications and functionalized with polyethylene glycol. Efficient pegylation process and addition of HCl to the growth solution results in highly monodisperse nanoparticles. The obtained functionalized nanoparticles were characterized by UV–V is spectroscopy, transmission electron microscopy and dynamic light scattering. This article focuses on the effect of gold nanoparticles on the surface properties of model biological membranes consisting of phospholipids (1,2-dipalmitoyl-<em>sn</em>-glycero-3-phosphocholine (DPPC) and 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC)) in the presence of cholesterol, which is an organic chemical compound, a lipid from the steroid group. The effect of the nanoparticles with different shapes on the behavior of monolayers was described using surface pressure isotherms, surface compressibility modulus, Brewster angle microscopy and polarization modulation infrared reflection absorption spectroscopy. It was shown that for all lipid systems considered, the type of nanoparticles affects the degree of condensation and the morphology of the monolayer. The studies showed that the monolayers of lipid systems containing spherical gold nanoparticles are characterized by greater stability than the monolayers containing gold nanorods. Based on the research, it can also be assumed that some of the gold nanoparticles are incorporated into lipid monolayers, while others remain on the lipid monolayer surface. The results presented may be useful to better understand the interaction between nanoparticles and the lipid components of biomembranes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127501"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783666","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":"Study on a novel cationic polyether amine with multi-dimensional synergistic inhibition of wellbore instability","authors":"Quande Wang ,&nbsp;Zilun Chang ,&nbsp;Yafeng Li ,&nbsp;Qi Feng ,&nbsp;Shengming Huang ,&nbsp;Tengfei Dong ,&nbsp;Guancheng Jiang","doi":"10.1016/j.molliq.2025.127518","DOIUrl":"10.1016/j.molliq.2025.127518","url":null,"abstract":"<div><div>During the drilling process, shale hydration can easily cause complex downhole accidents such as wellbore instability. Therefore, developing shale inhibitors with strong inhibitory properties is crucial for achieving wellbore stability. In this study, a synergistic cationic polyether amine (CPTA) was synthesized as a shale inhibitor for water-based drilling fluid (WBDF) through substitution reaction. The inhibitory performance was evaluated by linear swelling and rolling recovery. In addition, the mechanism of action between sodium bentonite (Na-BT) and inhibitors was analyzed through Zeta potential, X-ray diffraction (XRD), particle size analysis, and Scanning Electron Microscopy (SEM). The results showed that the swelling height of Na-BT in 2 % CPTA solution for 24 h was 1.49 mm, which was 49.5 % lower than that of polyetheramine (PEA). The secondary rolling recovery rate of 2 % CPTA solution could still reach 80.14 %. The Zeta potential of Na-BT in 2 % CPTA was 1 mV. After hydration with 2 % CPTA solution, the spacing between Na-BT layers was 1.39 nm, achieving cation intercalation. The median particle size of Na-BT treated with CPTA solution was 40.29 μm, which increased by 77.8 % compared to Na-BT treated with water. Meanwhile, the inhibition mechanism indicated that CPTA could not only spontaneously adsorb on the surface of Na-BT particles, but also embed between bentonite layers. This feature significantly reduced the invasion of water molecules and effectively inhibited the hydration of Na-BT. Therefore, this study provides meaningful insights into the application of multi-component synergistic inhibitor CPTA in shale formations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127518"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783667","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":"Enhancing electrolyte performance: A DFT study of ethanol-enhanced 1-butyl-3-methylimidazolium tetrafluoroborate complex systems adsorption on graphene surface","authors":"Huining Feng,&nbsp;Jin Yu,&nbsp;Xu Liu,&nbsp;Hui Li,&nbsp;Yang Wu","doi":"10.1016/j.molliq.2025.127522","DOIUrl":"10.1016/j.molliq.2025.127522","url":null,"abstract":"<div><div>Developing composite electrolyte materials by integrating ionic liquids (ILs) with eutectic electrolytes presents a promising strategy for enhancing electrochemical performance in energy storage devices. ILs offer high ionic conductivity and low volatility, while organic solvents further improve conductivity and selectivity. In this study, density functional theory (DFT) was employed to investigate the adsorption behavior of 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF₄]) combined with ethanol (ETOH) on the graphene surface. Through Atoms in Molecules (AIM) theory, Reduced Density Gradient (RDG) analysis, and Energy Decomposition Analysis (EDA), we examined the interactions between the [Bmim][BF₄]/ETOH complex and the graphene surface. The results indicate that dispersion forces primarily govern the adsorption process, with additional contributions from C<img>H⋯O and O<img>H⋯F hydrogen bonds introduced by ethanol. Compared to previously reported [Bmim][BF₄] adsorption on graphene, ethanol incorporation enhances hydrogen bonding and π–π interactions, leading to a more robust adsorption structure. Similarly, the interaction between the [Bmim][BF₄]/ETOH complex systems and graphene remains non-covalent, with an exothermic and spontaneous adsorption process. The study identifies seven stable configurations and provides a comprehensive interaction analysis across five key regions involving cations, anions, and ethanol. Notably, configurations I and IV exhibit the strongest adsorption affinities and the most favorable thermodynamic adsorption behavior, making them the most energetically preferred orientations. Furthermore, ethanol disrupts ion pairing, thereby significantly improving the electrolyte’s conductivity. These findings provide valuable insights into the interfacial interactions of IL-based electrolyte systems, offering a theoretical foundation for optimizing electrolyte performance in high-efficiency supercapacitors and advanced energy storage applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127522"},"PeriodicalIF":5.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783781","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":"Green synthesis of copper ferrite-based nanofluids using Chlorella vulgaris for heat transfer enhancement","authors":"Beatriz Cardoso ,&nbsp;Glauco Nobrega ,&nbsp;Mariana Machado ,&nbsp;Rui A. Lima","doi":"10.1016/j.molliq.2025.127498","DOIUrl":"10.1016/j.molliq.2025.127498","url":null,"abstract":"<div><div>This study investigates the green synthesis of copper ferrite nanoparticles (CuFe₂O₄ NPs) using an aqueous extract of <em>Chlorella vulgaris</em> as a reducing agent and their application in enhancing heat transfer through nanofluids. The successful formation of CuFe₂O₄ NPs was confirmed through UV–vis spectroscopy, revealing a progressive blue shift in absorption peaks from 380 nm to 350 nm over 4 h, accompanied by a reduction in band gap energy from 2 eV to 1.83 eV, indicating increased particle size and crystallinity. Scanning electron microscopy demonstrated relatively uniform morphology with an average particle size of 130 nm. The EDS analysis revealed strong Cu, Fe, and O peaks, consistent with the expected spinel ferrite composition. Water-based nanofluids containing 0.1 wt%, 0.5 wt%, and 1 wt% CuFe₂O₄ NPs were prepared and characterized. The 1 wt% nanofluid showed a 4.8 % improvement in thermal conductivity compared to water, while viscosity remained within a manageable range (∼1.1 mPa·s), ensuring low pumping power requirements. In heat transfer experiments using a serpentine heat exchanger, the CuFe₂O₄ 1 wt% nanofluids achieved a significant increase in heat absorption capacity, increasing the outlet temperature by at least 0.5 °C at all volumetric flow rates tested and with a significant improvement in heat storage capacity at the highest flow rate. These results highlight the efficacy of green-synthesized CuFe₂O₄-based nanofluids in significantly improving heat transfer performance while maintaining practical fluid properties, making them ideal for sustainable and efficient thermal management applications, and suitable for monophasic and biphasic applications.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127498"},"PeriodicalIF":5.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783872","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":"Chemically modified polysaccharide cryogels and their performance in ibuprofen release","authors":"Ariane Maria Silva Santos ,&nbsp;Érico Rego Dias ,&nbsp;Josy Antevelli Osajima ,&nbsp;Maria del Mar Orta Cuevas ,&nbsp;Hernane Silva Barud ,&nbsp;Edson Cavalcanti Silva-Filho","doi":"10.1016/j.molliq.2025.127446","DOIUrl":"10.1016/j.molliq.2025.127446","url":null,"abstract":"<div><div>Alternative disease treatment methods, such as controlled drug release systems, provide the administration of specific medications at controlled rates over the long term, minimizing side effects resulting from toxicity and increasing the effectiveness of therapy. The main objective of the present work was to prepare cryogels based on babassu mesocarp and bacterial cellulose that was chemically modified through a copolymerization reaction with acrylamide for use in the controlled release of the drug Ibuprofen. The cryogels was characterized by different techniques, when presented a band around 1700 cm⁻¹ referring to C<img>O, which can be attributed to N, N’-methylene-bis-acrylamide, being an indication of the formation of the large, in addition, they presented indications of an amorphous polymeric matrix. The X-ray tomography images showed two-dimensional images and three-dimensional reconstructions, which could not be seen in the SEM. The results of cryogels loaded with the drug Ibuprofen showed that the samples showed toxicity only at a concentration of 5 mg mL⁻¹. All other cryogel samples were considered non-cytotoxic. Regarding the release of Ibuprofen, there was aelease of the drug in the first 12 h in PBS, and the release in the gastric fluid was slower, but all cryogels tended to release 100 %; these cryogels were promising in the drug release model.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127446"},"PeriodicalIF":5.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783782","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 dual-purpose β-cyclodextrin-derived sorbent decorated with chelating residues of aminomethylphosphonate and aspartic acid for removal of polyaromatic hydrocarbons and toxic metal ions","authors":"Zeeshan Arshad ,&nbsp;Abdulkadir Tanimu ,&nbsp;Khalid Alhooshani ,&nbsp;Shaikh A. Ali","doi":"10.1016/j.molliq.2025.127500","DOIUrl":"10.1016/j.molliq.2025.127500","url":null,"abstract":"<div><div>The occurrence of polyaromatic hydrocarbons (PAHs) and heavy metals (HMs) in aqueous bodies posed a serious environmental threat to humans and wildlife. A cross-linked resin (CLR) having β-CD (for PAHs extraction) and aspartic acid and methylenephosphonate motifs (as scavenger for Pb(II) and Hg(II)) has been synthesized. The CLR was used in a stir bar-supported micro-solid-phase extraction (SB-µ-SPE) technique for extraction of PAHs from aqueous samples and analyzed by gas chromatography – mass spectrometry (GC–MS). Optimization of the method was carried out using a wide number of parameters. Optimum extraction performance was achieved using 5 mg of the CLR, under PAHs extraction and desorption time of 2.5 min and 10 min respectively. 400 µL of dichloromethane gave the best desorption experience, and the optimum ionic strength was maintained using 2 g NaCl. The HMs removal study was conducted in ppm to ppb level concentration (1 ppm–200 ppb). The CLR extracts the PAHs and adsorbs the HMs with excellent efficiency. The developed extraction method delivered good linearity range for all the PAHs with R² value in the range 0.9319–0.9939 and detection limit range 0.028–0.33 ng mL⁻¹. The synthesized CLR may thus be used for the removal of the PAHs and HMs from contaminated water sources.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127500"},"PeriodicalIF":5.3,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767966","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":"Experimental study on critical heat flux enhancement and stability of nanofluid containing copper oxide and polypyrrole nanocomposite","authors":"Sara Gooran,&nbsp;Seyed Reza Shabanian,&nbsp;Mohsen Ghorbani","doi":"10.1016/j.molliq.2025.127494","DOIUrl":"10.1016/j.molliq.2025.127494","url":null,"abstract":"<div><div>In this study, an experimental investigation on stability and critical heat flux (CHF) of three different nanofluids was carried out. Polypyrrole (PPy) and CuO nanoparticles and composites of CuO-PPy (in two methods) were synthesized and characterized by XRD, FTIR, FE-SEM and TEM techniques. Zeta potential analysis showed that the highest and lowest stability belongs to CuO-PPy-α/DW and CuO/DW nanofluids, respectively. For investigating how concentration affects the CHF, the nanofluids were synthesized at 0.01–0.09 wt% of nanoparticles in deionized water. The highest CHF, with an increase of 189 % compared to DW, is related to CuO-PPy-<span><math><mi>α</mi></math></span> nanofluid at 0.05 wt%. After passing this optimal concentration, the CHF decreased with concentration. SEM images of wire heater showed that thickness and roughness of the surface in the CuO-PPy-α case is more than other samples. The greater CHF value can be due to more nucleation sites and separate channels for water and air flow. Effect of mass ratio of nanoparticles in the synthesized nanocomposite on CHF has been investigated in three different ratios of CuO to PPy of 50:50, 25:75 and 75:25. The highest CHF belongs to CuO-PPy (50:50), which is 10 % and 13 % more than the nanocomposites of (25:75) and (75:25), respectively.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127494"},"PeriodicalIF":5.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767668","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":"Mechanism of water molecule dissociation on transition metal cluster surfaces based on density functional theory","authors":"Kai Diao ,&nbsp;Wenlei Cao ,&nbsp;Xia Qiu ,&nbsp;Mei Yang ,&nbsp;Shunping Shi ,&nbsp;Deliang Chen","doi":"10.1016/j.molliq.2025.127491","DOIUrl":"10.1016/j.molliq.2025.127491","url":null,"abstract":"<div><div>DFT calculations at the PBE0-D3/Def2TZVP level show that the global minimum structures of TM₄ (TM = Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) clusters are tetrahedral and planar. Independent gradient model based on Hirshfeld partition (IGMH) results indicate that, in TM₄@H₂O hydrates, water molecules are chemically bonded to the cluster surface, except in Cd₄@H₂O hydrates where adsorption occurs via van der Waals forces. In TM₄ + H₂O reactions, the Zr₄ + H₂O reaction is a spontaneous exothermic dissociation with the best performance, having a reaction energy of −5.646 eV. The spin multiplicity transitions were considered during the reaction process, revealing two-state reactivity in the Mo₄ + H₂O, Pd₄ + H₂O, and Nb₄ + H₂O reactions. The Pd₄ + H₂O reaction effectively lowers the reaction energy barrier, while the Mo₄ + H₂O and Nb₄ + H₂O reactions exhibit the possibility of multiple reaction pathways.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"428 ","pages":"Article 127491"},"PeriodicalIF":5.3,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783871","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":"Diethylene triamine penta (methylene phosphonic acid) functionalized magnetic nanosilica for adsorptive removal of heavy metals (Pb2+ and Ni2+) from aqueous solution","authors":"Cabangani Donga ,&nbsp;Shivani Bhardwaj Mishra ,&nbsp;Alaa S. Abd-El-Aziz ,&nbsp;Alex Tawanda Kuvarega ,&nbsp;Pontsho Mbule ,&nbsp;Ajay Kumar Mishra","doi":"10.1016/j.molliq.2025.127468","DOIUrl":"10.1016/j.molliq.2025.127468","url":null,"abstract":"<div><div>Magnetic nanosilica nanoparticles are used for the remediation of wastewater. In this study, a robust nano-adsorbent material was fabricated by functionalising magnetic nanosilica with diethylene triamine penta methylene phosphonic acid (DTPMP) using a reflux method. The synthesised Fe₃O₄@SiO₂-DTPMP nano-adsorbent was applied in the removal of lead (Pb²⁺) and nickel (Ni²⁺) ions from aqueous solution. The synthesised magnetic nano-adsorbent material was characterised by various techniques such as FT-IR, XRD, SAXS, FESEM coupled with Thermo Scientific Ultra dry EDS detector, TEM, VSM, BET and Zeta potential measurements. VSM analysis showed enhanced magnetic separation ability for Fe₃O₄@SiO₂-DTPMP as was shown by a saturation magnetisation of 24 emug⁻¹, while EDS analysis gave spectra showing high purity of the synthesised nanocomposite. Batch adsorption experiments on the effects of pH, initial metal ion concentration, adsorbent dose, temperature, and contact time were conducted on the removal of metal ions from aqueous solution. The as-prepared Fe₃O₄@SiO₂-DTPMP nano-adsorbent was easily separated from aqueous solution using an external permanent magnet. The adsorption isotherm models follow the Langmuir model and pseudo-second-order kinetics. From the results of this study, Fe₃O₄@SiO₂-DTPMP showed enhanced adsorption performance for the Pb²⁺ and Ni²⁺ after 60 min and 30 min, respectively. Metal ions removal reached 92 % for Pb²⁺ at pH 6 and 54 % for Ni²⁺ at pH 5, with Q_emax of 13.28 and 8.56 mg g⁻¹, respectively. The Fe₃O₄@SiO₂-DTPMP nano-adsorbents were regenerated and reused without the leaching of core mineral contents for at least 5 cycles. Therefore, the results of the study showed the Fe₃O₄@SiO₂-DTPMP nano-adsorbent as a promising adsorbent material for water/wastewater treatment.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127468"},"PeriodicalIF":5.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759077","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":"Aldose reductase inhibition properties of novel thiazolidin-2,4-diones: In vitro and in silico approach for the treatment of diabetes-related complications","authors":"Feyzi Sinan Tokalı ,&nbsp;Yeliz Demir ,&nbsp;Halil Şenol ,&nbsp;Şeyma Ateşoğlu ,&nbsp;Pelin Tokalı ,&nbsp;Furkan Çakır ,&nbsp;Fahri Akbaş","doi":"10.1016/j.molliq.2025.127487","DOIUrl":"10.1016/j.molliq.2025.127487","url":null,"abstract":"<div><div>The inhibition of aldose reductase (ALR2) presents a promising strategy for mitigating diabetes-related complications. In this study, eighteen novel thiazolidin-2,4-dione derivatives were synthesized and evaluated for their ALR2 inhibitory activity, with several exhibiting superior inhibition compared to the standard inhibitor epalrestat (EPR). Among them, compound <strong>11</strong> (4-trifluoromethylbenzene substituted) emerged as the most potent competitive inhibitor (<em>K</em>_i = 0.051 µM), demonstrating 19-fold higher activity than EPR. Molecular docking and molecular dynamics simulations further highlighted compound <strong>11</strong>’s stable binding and key interactions with ALR2 active site residues, including Trp-111 and Tyr-209. Cytotoxicity assays performed on healthy cell lines (HUVEC and BEAS-B2) revealed that the tested compounds were non-toxic at inhibitory concentrations, with compound <strong>3</strong> (isovanillin substituted) exhibiting the lowest cytotoxicity and compound <strong>16</strong> (4-methylthiobenzene substituted) showing the highest. ADME-T analyses confirmed favorable drug-likeness and pharmacokinetic profiles, with compound <strong>11</strong> displaying excellent permeability, high oral absorption, and a balanced pharmacokinetic profile, albeit with limited solubility. While some compounds showed potential toxicological concerns, these were within manageable thresholds. Overall, compound <strong>11</strong> stands out as a promising lead for further optimization and development as an ALR2 inhibitor, offering a potential therapeutic approach for diabetes-related complications. Future studies should focus on enhancing its solubility and further exploring its pharmacodynamic and pharmacokinetic properties.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"426 ","pages":"Article 127487"},"PeriodicalIF":5.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759079","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}