Journal of Molecular Liquids最新文献_第4页

Unraveling the potential of zinc oxide nanosheets as conveyor of Flucytosine antifungal medication 揭示氧化锌纳米片作为氟胞嘧啶抗真菌药物输送的潜力

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-20 DOI: 10.1016/j.molliq.2026.129294

Anjaly Baiju Krishna , Arjun Suvilal , Rakhesh Vamadevan , Jeetu Satheesh Babu

This study depicts in-silico interaction mechanisms of Flucytosine (5-FC) on two-dimensional (2-D) Zinc Oxide nanosheets (ZnONs), aiming a new antifungal drug delivery system. The adsorption analysis indicates that the complexes achieve stable configurations through exothermic reactions, with C-1 (−1.82 eV) showing strong chemisorption, while C-2 (−0.93 eV) and C-3 (−0.94 eV) exhibit near-chemisorption, reflecting a balance between secure drug attachment and efficient release. Interaction energy and Mulliken charge analyses reveal that C-1 is the most energetically favorable complex, characterized by significant O(5-FC)–Zn (ZnO) bonding and distinct electron transfer patterns that enhance complex stability. The calculated formation energy (−4.54 eV/atom) confirms the thermodynamic stability of ZnONs, and minimal alterations in 5-FC structural parameters upon adsorption ensure the retention of pharmacological activity. Electronic structure analyses demonstrate reductions in band gaps (23.77–13.69%) and shifts in total density of states, underscoring strong drug–carrier interactions through charge transfer and orbital hybridization. Solvation studies and recovery time analysis confirm aqueous stability and controlled release behavior. Further, pH sensitivity studies indicate that protonation at the adsorption site weakens the interaction, facilitating targeted drug release in acidic environments. Overall, ZnONs display structural robustness, electronic versatility, and responsive adsorption, making them effective and reliable carriers for 5-FC.

本研究描述了氟胞嘧啶（5-FC）在二维氧化锌纳米片（ZnONs）上的硅相互作用机制，旨在建立一种新的抗真菌药物递送系统。吸附分析表明，配合物通过放热反应获得稳定构型，其中C-1 （- 1.82 eV）表现出较强的化学吸附，而C-2 （- 0.93 eV）和C-3 （- 0.94 eV）表现出接近化学吸附，反映了药物安全附着和有效释放之间的平衡。相互作用能和Mulliken电荷分析表明，C-1是能量最有利的配合物，其特征是明显的O(5-FC) -Zn （ZnO）键和不同的电子转移模式，增强了配合物的稳定性。计算的形成能（−4.54 eV/原子）证实了ZnONs的热力学稳定性，并且吸附时5-FC结构参数的最小变化确保了药理活性的保留。电子结构分析表明，带隙减小（23.77% - 13.69%），总态密度变化，强调了通过电荷转移和轨道杂化进行的强药物载流子相互作用。溶剂化研究和恢复时间分析证实了水稳定性和控释行为。此外，pH敏感性研究表明，吸附位点的质子化削弱了相互作用，促进了药物在酸性环境中的靶向释放。总体而言，ZnONs具有结构坚固性，电子通用性和响应性吸附，使其成为5-FC的有效可靠的载体。

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引用次数: 0

Exploring the molecular mechanisms of Nanoplastic interactions with blood proteins by molecular dynamics and docking simulations 通过分子动力学和对接模拟探索纳米塑料与血液蛋白相互作用的分子机制

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-20 DOI: 10.1016/j.molliq.2026.129304

Benedikt J. Lohnes , Jonas Woller , Udo F. Hartwig , Nitesh K. Poddar

Plastic pollution represents a growing concern for human health, as micro- and nanosized particles can interfere with protein structure and function, potentially contributing to various physiological disorders. Nanosized plastics are particularly relevant due to their enhanced bioactivity, driven by their high surface-to-volume ratio, which promotes interactions with biomolecules. Here, we investigated the interaction of essential blood proteins, including human serum albumin (HSA), transthyretin (TTR), amyloid-β (Aβ_1–40), and α-Synuclein (α-Syn), with computational nanoparticle models of common plastics exhibiting spherical (PE, PP, PVC, PEG) and elongated (PS, PET) morphologies.

Molecular dynamics (MD) and docking simulations revealed non-site-specific, high-affinity interactions, predominantly driven by hydrophobic contacts, with binding strengths modulated by polymer surface chemistry, particle shape, and protein structural properties. MM/PBSA calculations revealed protein-specific binding preferences, with α-Syn and HSA exhibiting a high affinity for PS and PVC, respectively, while TTR showed a preference for PVC. Moreover, calculated binding free energies ranged from generally moderate (Aβ₁_–₄₀) to very strong (PS–HSA) interactions. Furthermore, RMSD analysis demonstrated that nanoplastic binding markedly reduces backbone mobility across all proteins, with the most pronounced effects observed in flexible, intrinsically disordered proteins Aβ_1–40 and α-Syn compared to globular transport proteins HSA and TTR, highlighting their susceptibility to diffuse, non-site-specific adsorption onto heterogeneous polymer surfaces.

These results suggest that plastic nanoparticles strongly interact with blood proteins, potentially impacting their structure and function. Furthermore, the binding may promote aggregation-prone states by restricting conformational mobility, providing a potential mechanistic link between plastic pollution and the development of neurodegenerative and cardiovascular pathologies.

塑料污染对人类健康的影响越来越大，因为微纳米颗粒会干扰蛋白质的结构和功能，可能导致各种生理障碍。纳米塑料由于其高表面体积比而具有增强的生物活性，从而促进了与生物分子的相互作用，因此具有特别重要的意义。在这里，我们研究了必需的血液蛋白，包括人血清白蛋白（HSA），转甲状腺素（TTR），淀粉样蛋白-β (a -β 1 - 40)和α-突触核蛋白（α-Syn），与普通塑料的计算纳米粒子模型的相互作用，这些塑料具有球形（PE， PP， PVC， PEG）和细长（PS， PET）的形态。分子动力学（MD）和对接模拟揭示了非位点特异性的高亲和相互作用，主要由疏水接触驱动，结合强度由聚合物表面化学、颗粒形状和蛋白质结构特性调节。MM/PBSA计算显示了蛋白质特异性结合偏好，α-Syn和HSA分别对PS和PVC表现出高亲和力，而TTR则对PVC表现出高亲和力。此外，计算的结合自由能范围从一般中等（Aβ1-40）到很强（PS-HSA）相互作用。此外，RMSD分析表明，纳米塑料结合显著降低了所有蛋白质的骨架迁移率，与球形转运蛋白HSA和TTR相比，在柔性的、内在无序的蛋白Aβ1-40和α-Syn中观察到的影响最为明显，突出了它们对扩散、非位点特异性吸附在非均相聚合物表面的敏感性。这些结果表明，塑料纳米颗粒与血液蛋白强烈相互作用，可能影响其结构和功能。此外，这种结合可能通过限制构象移动来促进易于聚集的状态，从而在塑料污染与神经退行性和心血管疾病的发展之间提供了潜在的机制联系。

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引用次数: 0

Hydroxyl functionalization of ionic liquids: unlocking structure–function relationships for enhanced oil recovery 离子液体的羟基功能化：解锁结构-功能关系以提高石油采收率

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-20 DOI: 10.1016/j.molliq.2025.129230

Ahmed Shawki Ali, Soheil Saraji

Chemical Enhanced Oil Recovery relies on modifying interfacial properties such as wettability and interfacial tension, most commonly through surfactants. However, conventional surfactants often lose effectiveness under harsh reservoir conditions. Ionic liquids, with tunable molecular structures, represent a promising alternative, though the role of specific functional groups on interfacial behavior remains insufficiently understood. This study investigates the effect of hydroxyl functionalization in imidazolium-based ionic liquids on solid–oil–brine interactions relevant to enhanced oil recovery. Two hydroxylated (IL 2, IL4) and two non-hydroxylated (IL1, IL3) ionic liquids were systematically evaluated using contact angle and IFT measurements, zeta potential analysis, ATR-FTIR spectroscopy, and core-scale spontaneous imbibition tests. Hydroxylated ionic liquids consistently outperformed their non-hydroxylated counterparts. On aged mica, IL1 reduced the contact angle from 60.44° (Blank) to 44.19° while IL2 reduced the contact angle to 37.3°, reduced IFT to ∼15.6 mN/m under high salinity, and produced more negative zeta potentials (down to −15.73 ± 3.55 mV), reflecting enhanced adsorption and electrostatic stabilization. FTIR confirmed enhanced IL–crude oil hydrogen bonding. Core-scale imbibition tests in Berea sandstone validated these results, with the hydroxylated ILs achieving >63% recovery versus <40% for non-hydroxylated ILs and ∼ 10% for brine. These findings establish hydroxyl functionalization as a key molecular design parameter, offering a framework for tailoring the next-generation ILs for Chemical Enhanced Oil Recovery applications.

化学提高采收率依赖于改变界面性质，如润湿性和界面张力，最常见的是通过表面活性剂。然而，在恶劣的储层条件下，常规表面活性剂往往会失效。离子液体具有可调的分子结构，是一种很有前途的选择，尽管特定官能团在界面行为中的作用仍然没有得到充分的了解。本研究探讨了咪唑基离子液体中羟基功能化对提高原油采收率的固-油-盐水相互作用的影响。两种羟基化离子液体（IL 2、IL4）和两种非羟基化离子液体（IL1、IL3）通过接触角和IFT测量、zeta电位分析、ATR-FTIR光谱和岩心尺度自发渗吸测试进行了系统评估。羟基化离子液体的性能始终优于非羟基化离子液体。在老化云母上，IL1将接触角从60.44°（空白）降低到44.19°，IL2将接触角降低到37.3°，在高盐度下将IFT降低到~ 15.6 mN/m，并产生更多的负zeta电位（降至- 15.73±3.55 mV），反映出增强的吸附和静电稳定性。FTIR证实il -原油氢键增强。在Berea砂岩中进行的岩心级渗吸测试验证了这些结果，羟基化ILs的采收率为63%，而非羟基化ILs的采收率为40%，盐水的采收率为10%。这些发现确定了羟基功能化是关键的分子设计参数，为定制用于化学提高采收率的下一代il提供了框架。

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引用次数: 0

Enhanced electric-field response of sepiolite/polydimethylsiloxane dispersion via lyophilization 海泡石/聚二甲基硅氧烷分散体的冻干增强电场响应

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-20 DOI: 10.1016/j.molliq.2026.129297

Ceylan CALISIR , Ozlem EROL

Electrorheological (ER) fluids are stimuli-responsive smart materials that comprise electrically polarizable particles dispersed in an insulating liquid, exhibiting rheological behavior that is electric-field-dependent and reversible. Due to its outstanding properties, such as one-dimensional (1D) fibrous morphology, porosity, high aspect ratio, and large surface area, sepiolite possesses advantage of displaying a stronger electric field response and improved dispersion stability. Its unique crystal structure and strong secondary interactions among fibers lead sepiolite to be tightly packed as bundles of fibrous nanostructures. However, adequate disaggregation of sepiolite bundles into individual fibers is required to utilize the properties of sepiolite at a high level. In this study, various processes, including purification, lyophilization, and mechanical grinding, were applied to raw sepiolite to ensure the disaggregation of sepiolite fibers and improve porosity through a simple physical process, prior to preparing sepiolite-based ER fluids. The structural, morphological, dielectric, and dispersion stability properties of treated sepiolite samples were characterized by various techniques. The effects of the applied processes on the ER performance of the sepiolite dispersions prepared in polydimethylsiloxane were investigated via steady and oscillatory shear tests. The strongest yield stress (400 Pa at 2.5 kV/mm), excellent dispersion stability (97 % at the end of 25 days), and faster and stronger interfacial polarization were achieved in purified and following lyophilized sepiolite dispersion with 10 wt% particle concentration, while the mechanical grinding process caused adverse effects on the ER response, dispersion stability, and dielectric properties of sepiolite dispersion. Such basic physical approaches can be considered to achieve improved ER performance in future studies on 1D nanostructure-based ER fluids.

电流变（ER）流体是一种响应刺激的智能材料，它由分散在绝缘液体中的电极化颗粒组成，表现出依赖于电场和可逆的流变行为。由于海泡石具有一维纤维形态、孔隙度、高长宽比和大表面积等优异性能，因此具有更强的电场响应和更好的分散稳定性。海泡石独特的晶体结构和纤维间强烈的二次相互作用使海泡石紧密地排列成纤维纳米结构束。然而，为了在高水平上利用海泡石的特性，需要将海泡石束充分分解成单个纤维。本研究在制备海泡石基ER流体之前，对原料海泡石进行了提纯、冻干和机械研磨等多种工艺，通过简单的物理工艺确保海泡石纤维的分解，提高孔隙率。通过各种技术表征了处理后海泡石样品的结构、形态、介电和分散稳定性。通过稳态剪切和振荡剪切试验，研究了应用工艺对聚二甲基硅氧烷制备的海泡石分散体ER性能的影响。以10 wt%的颗粒浓度纯化和后续冻干的海泡石分散体具有最强的屈服应力（在2.5 kV/mm下400 Pa）、优异的分散稳定性（25 d时97%）和更快、更强的界面极化，而机械研磨过程对海泡石分散体的ER响应、分散稳定性和介电性能产生不利影响。这些基本的物理方法可以在未来一维纳米结构基内质网流体的研究中被考虑来实现更好的内质网性能。

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引用次数: 0

Sustainable corrosion inhibition of aluminum in HCl using saffron petal extract: an integrated experimental and theoretical study 藏红花花瓣提取物对铝在盐酸中持续缓蚀的实验与理论研究

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-19 DOI: 10.1016/j.molliq.2026.129286

Mahboobeh Azadi , Ali Balooch , Amirhossein Hafazeh , Seyed Mohsen Hosseini , Mona Mohammadi

This study investigates saffron petal extract (SPE) as an eco-friendly corrosion inhibitor for aluminum in 1 M HCl. Various tests, including electrochemical impedance spectroscopy, mass loss analysis, and Tafel polarization, were conducted to assess the corrosion behavior. The corroded samples were analyzed using field emission scanning electron microscopy (FESEM) and X-ray diffraction techniques. SPE demonstrated high efficiency, with a maximum of 86.7% from electrochemical tests and ∼ 90% from mass loss analysis at an optimal concentration of 0.6 g/L. Adsorption followed the Langmuir isotherm and was spontaneous, with a standard adsorption free energy (ΔG^°_ads) of −12.6 to −16.0 kJ mol⁻¹, indicating predominant physisorption. Surface analysis via FESEM confirmed a protective film formation at this concentration. Theoretical studies identified sophoraflavonoloside as a key active component, with a low HOMO-LUMO energy gap (ΔE_gap = 2.619 eV) facilitating strong adsorption. The results collectively establish SPE as an effective and sustainable corrosion inhibitor.

研究了藏红花花瓣提取物（SPE）在1 M HCl中作为铝的环保型缓蚀剂。各种测试，包括电化学阻抗谱、质量损失分析和塔菲尔极化，进行了评估腐蚀行为。采用场发射扫描电镜（FESEM）和x射线衍射技术对腐蚀样品进行了分析。结果表明，在最佳浓度为0.6 g/L时，SPE的效率最高，电化学测试为86.7%，质量损失分析为~ 90%。吸附遵循Langmuir等温线，为自发吸附，标准吸附自由能（ΔG°ads）为−12.6 ~−16.0 kJ mol−1，表明以物理吸附为主。通过FESEM进行的表面分析证实了在该浓度下保护膜的形成。理论研究确定苦参黄酮苷为关键活性成分，具有较低的HOMO-LUMO能隙（ΔEgap = 2.619 eV），有利于强吸附。结果表明，固相萃取是一种有效且可持续的缓蚀剂。

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引用次数: 0

Enhanced control of self-assembling and photoactive behaviour for lactic acid derivatives via lateral substitution in the vicinity of azobenzene moiety 通过偶氮苯部分附近的侧取代增强乳酸衍生物的自组装和光活性行为的控制

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-19 DOI: 10.1016/j.molliq.2026.129296

Sergei Mironov , Martin Cigl , Anna Radochová , Hana Marková , Petra Tomášková , Zuzana Böhmová , Damian Pociecha , Věra Hamplová , Ladislav Kalvoda , Alexej Bubnov

Photoactive organic materials exhibiting self-organizing behaviour attract considerable attention as they provide unique possibility to drive, tune and control the liquid crystalline and optical properties of soft systems in a contactless way, i.e. distantly by light illumination. The molecular structure of such photosensitive chiral materials plays a crucial role on the formation of mesophases and the resulting photo-optical behaviour. To contribute to better understanding of the effect of lateral substitution on self-assembling and photoactive behaviour, several new azobenzene based rod-like materials with different lateral substituents (bromine/chlorine atoms, methyl group) placed close to the azobenzene moiety are designed. The mesomorphic behaviour was established using polarized-light optical microscopy, differential scanning calorimetry, and X-ray diffraction techniques. Independently on the type of lateral substitution, all materials exhibit the self-assembling behaviour; specifically, they form cholesteric and smectic phases; but the substituents play quite important role on the type of mesophase and its temperature range. The photo-isomerization process, specifically the conversion of the E-Z isomers, was studied in toluene solution by high performance liquid chromatography; the kinetics of the photo-isomerisation was established under UV-light (366 nm) irradiation. Compounds with laterally substituted central rigid core exhibit the longest isomerization and relaxation times in solution. The designed chiral materials can be used as smart photoactive dopants for multicomponent functional liquid crystalline mixtures targeted for advanced applications in optical information storage devices and photonics.

表现出自组织行为的光活性有机材料吸引了相当多的关注，因为它们提供了独特的可能性，以非接触的方式驱动、调整和控制软系统的液晶和光学特性，即通过光照明远距离。这种光敏性手性材料的分子结构对中间相的形成和由此产生的光光学行为起着至关重要的作用。为了更好地理解侧向取代对自组装和光活性行为的影响，设计了几种新的偶氮苯基棒状材料，这些材料具有不同的侧向取代基（溴/氯原子，甲基），靠近偶氮苯部分。采用偏振光光学显微镜、差示扫描量热法和x射线衍射技术确定了其介形行为。与侧向取代类型无关，所有材料都表现出自组装行为；具体来说，它们形成胆甾相和半晶相；取代基对中间相的类型和温度范围起着重要的作用。采用高效液相色谱法研究了E-Z异构体在甲苯溶液中的光异构化过程；在紫外光（366nm）照射下建立了光异构化动力学。具有横向取代中心刚性核的化合物在溶液中表现出最长的异构化和弛豫时间。所设计的手性材料可作为多组分功能液晶混合物的智能光活性掺杂剂，在光学信息存储器件和光子学领域具有先进的应用前景。

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引用次数: 0

The effect of hydroxyl spacing in diols on the solvation structure, dynamics, and transport properties of choline chloride-based deep eutectic solvents 二醇中羟基间距对氯化胆碱基深共晶溶剂的溶剂化结构、动力学和输运性质的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-19 DOI: 10.1016/j.molliq.2026.129291

Rathiesh Pandian , Daniel Kim , Yong Zhang , Sunjuezhe Wang , Giselle de Araujo Lima e Souza , Steven Greenbaum , Edward Maginn , Clemens Burda

Deep eutectic solvents (DESs) are a class of liquids that offer great potential in alleviating some of the challenges present in today's long-term energy storage methods because they have physical properties that are favorable for storable electrolyte solutions. In this work, a series of glycols (ethylene glycol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol) were studied as potential hydrogen bond donors (HBD) with a common choline chloride (ChCl) as the hydrogen bond acceptor (HBA). The solvation dynamics of the prepared systems were studied by measuring the solvent reorganization response using femtosecond transient absorption spectroscopy (fs-TA). Conductivity, viscosity, density, E_T(30) polarity, and dynamics of the prepared DESs were analyzed, with a particular interest in determining the effect of HBD chain length on these parameters. Classical molecular dynamics simulations were employed to investigate how the local liquid structure, solvent dynamics, and bulk solvent properties vary with changes in glycol chain length.

深共晶溶剂（DESs）是一类具有巨大潜力的液体，可以缓解当前长期能量存储方法中存在的一些挑战，因为它们具有有利于储存电解质溶液的物理性质。本文研究了一系列二醇（乙二醇、1,3-丙二醇、1,4-丁二醇和1,5-戊二醇）作为潜在的氢键供体（HBD），共同氯化胆碱（ChCl）作为氢键受体（HBA）。利用飞秒瞬态吸收光谱（fs-TA）测量溶剂重组反应，研究了所制备体系的溶剂化动力学。研究人员分析了制备的DESs的电导率、粘度、密度、ET（30）极性和动力学，特别关注了HBD链长对这些参数的影响。采用经典分子动力学模拟研究了乙二醇链长变化对局部液体结构、溶剂动力学和整体溶剂性质的影响。

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引用次数: 0

Ferroelectric nematic phase at a photosensitive polymer substrate: comparing thermo-mechanical effect with photo-reorientation 光敏聚合物衬底上的铁电向列相：比较热机械效应和光定向

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-19 DOI: 10.1016/j.molliq.2026.129288

Tibor Tóth-Katona , Ameer R.K. Nassrah , Péter Salamon , Antal Jákli , István Jánossy

The average direction of the molecules (director) of nematic liquid crystals (LCs) can be easily oriented by light using photosensitive surfaces (photoalignment). Recently, it was shown that in polar nematic (N

_{F}

) liquid crystals the director field can be manipulated by a laser light induced temperature gradient. Here we investigate how the photoalignment compares to the thermo-mechanical effect in the N

_{F}

phase. For that we study photo-reorientation phenomena on a photosensitive polymer substrate in the prototype ferroelectric nematic liquid crystal compound DIO. It is found that, while in the nonpolar nematic and antiferroelectric mesophases the photoalignment is observed, in the ferroelectric nematic phase the thermo-mechanical (TM) coupling determines the director alignment.

向列液晶（lc）分子的平均方向（指向性）可以很容易地通过光敏表面（光取向）进行定向。最近研究表明，在极性向列型液晶中，激光诱导的温度梯度可以控制指向场。在这里，我们研究了光取向如何与NF相的热机械效应相比较。为此，我们研究了铁电向列液晶化合物DIO原型中光敏聚合物衬底上的光定向现象。研究发现，在非极性向列相和反铁电介相中存在光取向，而在铁电向列相中，热-机械耦合决定了定向器的取向。

引用次数: 0

Topological hydrogen-bond saturation as a design route to type V deep eutectics 拓扑氢键饱和作为V型深共晶的设计途径

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-17 DOI: 10.1016/j.molliq.2026.129285

Alessandro Triolo , Emanuela Mangiacapre , Vitaly V. Chaban , Fabrizio Lo Celso , Franca Castiglione , László Almásy , Carlo Ottaviani , Martin Brehm , Olga Russina

Type V deep eutectic solvents (DES), formed by combination of neutral hydrogen-bonding molecules, remain difficult to predict and engineer. The recent proposal that the asymmetric nature of hydrogen bonding (HB) donor and acceptor capability of precursors might be a key approach for their formulation requires validation. Here we show that the emergence of a topologically saturated hydrogen-bond network provides a mechanistic route to formulate such systems, exemplified by the carvacrol–dimethyl sulfoxide (DMSO) mixture. COSMO-RS screening predicts a profoundly deep eutectic (about 110 K depression) arising from donor-free, strong HB acceptor DMSO when paired with asymmetric HB donor carvacrol.

To our knowledge, this is the first example of a type V DES whose precursors are liquid at ambient conditions, thus enabling a detailed exploration of chemical physical properties and their excess values to be probed across the whole composition window.

This approach is fundamental to describe the complex structural and dynamical organization of carvacrol–DMSO mixtures across composition and relate hydrogen-bond topology to the onset of deep eutectic behaviour, on the basis of complementary thermophysical measurements, neutron scattering, NMR and classical molecular dynamics simulations.

The work addresses two main points: i) can present knowledge be used to custom engineer type V DES?; ii) how does the shifting interplay between intra- and interspecies interactions across composition translate into the deep eutectic nature of Type V mixtures?

V型深共晶溶剂（DES）是由中性氢键分子结合形成的，目前仍难以预测和设计。最近提出的前体氢键（HB）供体和受体能力的不对称性质可能是其配方的关键方法需要验证。在这里，我们展示了拓扑饱和氢键网络的出现为形成这样的系统提供了一种机制途径，例如香芹酚-二甲基亚砜（DMSO）混合物。cosmos - rs筛选预测，当与不对称HB供体carvacrol配对时，无供体、强HB受体DMSO产生深度共熔（约110k凹陷）。据我们所知，这是第一个V型DES的例子，其前体在环境条件下是液态的，因此可以在整个组成窗口中对化学物理性质及其过量值进行详细探索。基于互补的热物理测量、中子散射、核磁共振和经典分子动力学模拟，该方法是描述carvacrol-DMSO混合物的复杂结构和动态组织的基础，并将氢键拓扑与深度共晶行为的开始联系起来。这项工作解决了两个主要问题：i)目前的知识是否可以用于定制工程师V型DES？ii)跨成分的种内和种间相互作用如何转化为V型混合物的深共晶性质？

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引用次数: 0

Human serum albumin: Amyloid or amorphous aggregation? The influence of thiol status and ligand binding 人血清白蛋白：淀粉样还是无定形聚集？巯基状态和配体结合的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-01-16 DOI: 10.1016/j.molliq.2026.129290

Natalija Andrejević , Predrag Petrović , Sanja Stevanović , Tomaž Urbič , Natalija Polović

Under destabilizing conditions, proteins are prone to misfold and aggregate into disordered amorphous aggregates or highly organized amyloid fibrils. Human serum albumin (HSA) is an abundant protein in human plasma and plays a key role in maintaining redox balance due to its high disulfide bond content. It also serves as a carrier for a great number of ligands, including fatty acids. Given its physiological importance, understanding HSA's aggregation behavior is crucial.

This study investigates how ligand binding and redox state influence HSA aggregation under destabilizing conditions. Prolonged thermal treatment in acidic conditions was applied to destabilize the protein and to compare aggregation type in ligand-saturated and ligand-free HSA, before and after mild reduction with dithiothreitol (DTT). Structural changes and aggregate formation were monitored using infrared spectroscopy, dynamic light scattering, atomic force microscopy, and fluorescent dye assays (Thioflavin T and 8-anilinonaphthalene-1-sulfonic acid). Our results showed that reduction did not significantly alter HSA's native structure but influenced its aggregation pathway. In reduced, ligand-free HSA, thermal treatment enhanced fibrillation potential, whereas in reduced ligand-saturated HSA, thermal treatment mainly resulted in amorphous aggregates. These findings suggest that the presence of ligands, especially under reduced conditions, shifts aggregation from amyloid fibrils to amorphous aggregates. To further confirm this, ligand-saturated HSA prepared with palmitic acid showed reduced fibrillation potential, supporting the hypothesis that ligand-presence along with free thiol content modulate aggregation behavior.

在不稳定的条件下，蛋白质容易错误折叠并聚集成无序的无定形聚集体或高度组织化的淀粉样原纤维。人血清白蛋白（Human serum albumin， HSA）是人血浆中丰富的一种蛋白，由于其高二硫键含量，在维持氧化还原平衡中起着关键作用。它还作为许多配体的载体，包括脂肪酸。鉴于其生理重要性，了解HSA的聚集行为是至关重要的。本研究探讨了在不稳定条件下配体结合和氧化还原状态如何影响HSA聚集。在酸性条件下进行长时间的热处理，以破坏蛋白质的稳定性，并比较二硫苏糖醇（DTT）轻度还原前后，蛋白质在配体饱和和无配体的HSA中的聚集类型。利用红外光谱、动态光散射、原子力显微镜和荧光染料（Thioflavin T和8-苯胺萘-1-磺酸）检测结构变化和聚集体形成。我们的研究结果表明，还原不显著改变HSA的天然结构，但影响其聚集途径。在无配体的还原性HSA中，热处理增强了纤颤电位，而在饱和配体的还原性HSA中，热处理主要导致无定形聚集体。这些发现表明配体的存在，特别是在还原条件下，将淀粉样原纤维聚集转变为无定形聚集体。为了进一步证实这一点，用棕榈酸制备的配体饱和HSA显示出降低的纤颤电位，支持配体的存在和游离硫醇含量调节聚集行为的假设。

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