Journal of Molecular Liquids最新文献_第3页

Promising natural compounds for hypoglycemic therapy: in silico identification of GKRP inhibitors from Coffea arabica via DFT, molecular docking, and aqueous-phase molecular dynamics simulations 用于降糖治疗的有前途的天然化合物：通过DFT、分子对接和水相分子动力学模拟从阿拉比卡咖啡中识别GKRP抑制剂

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-14 DOI: 10.1016/j.molliq.2026.129256

Jonathan Jason Sugihcahyana , Christian Kenneth , Dwi Hudiyanti , Parsaoran Siahaan , Daru Seto Bagus Anugrah

Diabetes mellitus remains a significant global health problem, and targeting glucokinase regulatory protein (GKRP) offers a promising strategy to regulate glucokinase (GK) activity more safely without increasing the risk of hypoglycemia. Coffee, which is rich in bioactive phenolic compounds, has the potential to provide a natural product-based antidiabetic candidate. This study aims to identify Coffea arabica compounds as potential GKRP inhibitors and to characterize the complexes' dynamics. Initially, Coffea arabica compounds were screened using a blind docking approach against GKRP and ADME filtering. Out of 134 compounds, 12 compounds, particularly Fontanesine B (Fon), Formononetin (For), and Hesperetin (Hes), exhibited high binding scores (−8.1 to −10.6 kcal/mol) while adhering to Lipinski's rule and showing high gastrointestinal absorption. The 12 potential compounds were further characterized using density functional theory (DFT), simulated with GKRP-F1P complex in triplicate 200 ns molecular dynamics (MD) simulations, and calculated for their binding free energy using MM/GBSA. Principal component analysis (PCA) showed that some coffee ligands restrict the collective motion of GKRP, while the dynamic cross-correlation matrix (DCCM) revealed a strengthening of the motion correlation around the F1P binding site and the GK binding interface. Most of the ligands are strong electrophiles that interact with the key nucleophilic residue Glu153, stabilizing the bound configuration of F1P and lowering its binding energy. Overall, these results highlight coffee-derived polyphenols as promising GKRP inhibitors that can potentially maintain glucokinase activity and provide a basis for the development of coffee-based antidiabetic candidates.

糖尿病仍然是一个重要的全球健康问题，靶向葡萄糖激酶调节蛋白（GKRP）提供了一种更安全地调节葡萄糖激酶（GK）活性而不增加低血糖风险的有前途的策略。咖啡富含生物活性酚类化合物，有可能成为一种天然的抗糖尿病药物。本研究旨在鉴定阿拉比卡咖啡化合物作为潜在的GKRP抑制剂，并表征复合物的动力学。最初，利用GKRP和ADME过滤的盲对接方法筛选阿拉比卡咖啡化合物。在134个化合物中，有12个化合物，特别是芳烷苷B （Fon）、芒柄花素（For）和橙皮素（Hes），具有较高的结合分数（−8.1 ~−10.6 kcal/mol），同时符合Lipinski规则，具有较高的胃肠道吸收。利用密度泛函理论（DFT）对12个潜在化合物进行了进一步表征，用GKRP-F1P配合物进行了三次200 ns分子动力学模拟，并用MM/GBSA计算了它们的结合自由能。主成分分析（PCA）表明，咖啡配体限制了GKRP的集体运动，而动态相互关联矩阵（DCCM）显示F1P结合位点和GK结合界面周围的运动相关性增强。大多数配体是强亲电试剂，与关键的亲核残基Glu153相互作用，稳定F1P的结合构型并降低其结合能。总的来说，这些结果突出了咖啡衍生的多酚作为有前途的GKRP抑制剂，可以潜在地维持葡萄糖激酶的活性，并为开发基于咖啡的抗糖尿病候选药物提供了基础。

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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 : 2026-03-15 Epub 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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引用次数: 0

Effect of H/D isotope substitution on the structure-packing and interaction-related properties of water as a solute in tetramethylurea at T = (278.15 to 318.15) K and p = 0.1 MPa 在T = (278.15 ~ 318.15) K和p = 0.1 MPa条件下，H/D同位素取代对四甲基脲中溶质水的结构-堆积和相互作用相关性质的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-28 DOI: 10.1016/j.molliq.2026.129318

Evgeniy V. Ivanov

Densities of solutions of ordinary (H₂O) and heavy (D₂O) water in tetramethylurea (TMU) were measured with an uncertainty of ≤0.05 kg∙m⁻³ at T = (278.15, 288.15, 298.15, 308.15, and 318.15) K under ambient pressure using a precision densimeter equipped with the oscillating U-shaped tube. The solution molality, m, was ranged from (0.055 to 1.16) mol·(kg TMU)⁻¹ in both H/D isotopically distinguishable water-containing systems. Standard molar volumes,

{\bar{V}}_{w}^{o} (\equiv {\bar{V}}_{w}^{\infty})

, and isobaric expansibilities,

{\bar{E}}_{p, w}^{o} (\equiv {\bar{E}}_{p, w}^{\infty})

, for H₂O and D₂O as solutes in TMU were computed. The temperature-dependent behavior of the solute D₂O–H₂O isotope effects (IEs) in the standard (partial) volume properties of water in TMU was discussed taking account of structure-packing and interaction-related peculiarities of the solvation complex formed. The factors influencing the structure state of water H/D isotopologues dissolved in TMU were considered. Attention was also paid to correlations between the currently available IEs of interest for water-containing aprotic protophilic media including TMU and some interaction-related properties of the latter.

在T =(278.15, 288.15, 298.15, 308.15和318.15)K的环境压力下，用精密密度计测量了四甲基脲（TMU）中普通水（H2O）和重水（D2O）溶液的密度，不确定度≤0.05 kg∙m−3。在H/D同位素可区分的两种含水体系中，溶液质量摩尔浓度m的变化范围为（0.055 ~ 1.16）mol·(kg TMU)−1。计算了TMU中H2O和D2O作为溶质的标准摩尔体积V¯2≡V¯w∞，以及等压膨胀系数E¯p， 2≡E¯p,w∞。考虑到所形成的溶剂化络合物的结构堆积和相互作用特性，讨论了溶质d20 - h2o同位素效应（IEs）在TMU中水的标准（部分）体积性质中的温度依赖行为。考虑了影响水H/D同位素物在TMU中溶解的结构状态的因素。还注意到目前对含水非质子亲原性介质（包括TMU）感兴趣的IEs与后者的一些相互作用相关性质之间的相关性。

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引用次数: 0

Photoactive thermotropic liquid crystal systems and asymmetric electrochemical polymerization 光活性热致液晶系统与不对称电化学聚合

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-23 DOI: 10.1016/j.molliq.2026.129295

Aoi Tokutake, Hiromasa Goto

Photoactive-chiral liquid crystal—a photoactive dopant, a chiral dopant, and a smectic C* (SmC*)–inducing dopant were developed. Upon UV irradiation, the liquid-crystal system transformed into an isotropic phase, which subsequently reverted to a liquid-crystal phase under visible (Vis) light. In other words, Vis light generated the mesophase. Electrochemical polymerization conducted in chiral nematic (cholesteric, N*), smectic A, and SmC* phases yielded aggregation-imprinted, electro-optically active conjugated polymers. Electrochemically driven changes in the optical activity of the resulting polymers were confirmed using circular dichroism optical absorption measurements.

研究了光活性-手性液晶——光活性掺杂剂、手性掺杂剂和近晶C* (SmC*)诱导掺杂剂。在紫外线照射下，液晶系统转变为各向同性相，随后在可见（Vis）光下恢复为液晶相。换句话说，可见光产生了中间相。电化学聚合在手性向列相（胆甾相，N*）、近晶A相和SmC*相中进行，产生了聚集印迹的、电光活性的共轭聚合物。利用圆二色性光学吸收测量证实了电化学驱动的聚合物光学活性变化。

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 : 2026-03-15 Epub 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

Exploring the effect of extremolytes on thermal and colloidal stability of bovine serum albumin 探讨极端溶解液对牛血清白蛋白热稳定性和胶体稳定性的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-22 DOI: 10.1016/j.molliq.2026.129300

Anasuya Patil , Tanu Rawal , Akhtar Rasool , Atul Singh , Omar Awad Alsaidan , Sami I. Alzarea , Chandan Mukherjee , Juhikaben Vaibhavkumar Patel , Debashis Purohit , Shiv Bahadur , Rajat Garg , Amin Gasmi

Proteins in aqueous solutions behave as complex molecular liquids whose conformational and colloidal stability are governed by solvent-mediated interactions and thermodynamic balance between folded and unfolded states. In this study, the effect of two extremolytes, betaine and ectoine, on the structural and colloidal stability of bovine serum albumin were investigated under acidic and thermal stress conditions. Circular dichroism, fluorescence spectroscopy, dynamic light scattering, and high-sensitivity differential scanning calorimetry were employed to probe conformational changes, aggregation behavior, and unfolding thermodynamics. Extremolytes can modify hydration structure and intermolecular forces, thereby altering protein phase behavior under stress conditions. They led to enhanced thermal stability, suppression of aggregation, and shifts in unfolding transitions, indicating solvent-driven stabilization. These effects are interpreted in terms of preferential exclusion, hydration shell modulation, highlighting the role of solvent structure in governing protein behavior in aqueous molecular liquids. The results demonstrate that extremolyte-induced stabilization arises primarily from preferential exclusion and solvent reorganization rather than direct protein–cosolute interactions.

水溶液中的蛋白质表现为复杂的分子液体，其构象和胶体稳定性由溶剂介导的相互作用和折叠和未折叠状态之间的热力学平衡决定。在酸性和热应激条件下，研究了甜菜碱和外托碱两种极端水解物对牛血清白蛋白结构和胶体稳定性的影响。采用圆二色、荧光光谱、动态光散射和高灵敏度差示扫描量热法来探测构象变化、聚集行为和展开热力学。极端水解物可以改变水合结构和分子间的作用力，从而改变蛋白质在应激条件下的相行为。它们增强了热稳定性，抑制了聚集，并改变了展开转变，表明溶剂驱动的稳定性。这些效应被解释为优先排斥，水合壳调制，突出了溶剂结构在水分子液体中控制蛋白质行为的作用。结果表明，极端溶质诱导的稳定主要是由优先排斥和溶剂重组引起的，而不是直接的蛋白质-溶质相互作用。

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引用次数: 0

Green Corrosion Inhibitors for Copper Protection: Advances in Experimental and Theoretical Research 绿色铜保护缓蚀剂：实验与理论研究进展

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-20 DOI: 10.1016/j.molliq.2026.129301

Yuhang Li , Pengyu Cai , Hongxu Shi , Jiajun Feng , Zhongyi He , Yonggang Wang , Xiangqiong Zeng

Copper and its alloys are widely used in electronics, new energy and aerospace applications due to their superior electrical and thermal conductivity and mechanical properties. However, their susceptibility to corrosion in aggressive environments limits the application reliability. Although chromate-based passivation is highly effective, it is harmful to both the environment and human health. This review systematically evaluates recent advances in green copper corrosion inhibitors from experimental and theoretical perspectives. The copper corrosion inhibitors are categorized into inorganic (e.g. molybdates, phosphates, tungstates, rare earth, carbon quantum dots), organic (e.g. nitrogen-containing heterocyclic, sulfur-containing and novel structure compounds, natural plant extracts, expired pharmaceuticals) and organic-inorganic composite (e.g. graphene, SiO₂ composites, nanocontainers) systems. Based on the analysis of experimental research results, it is found that they demonstrate enhanced protection through optimized molecular structures, synergistic formulations, multilayer films, and nanocontainer-enabled controlled release. Surface hydrophobic modification further improves performance under harsh conditions. Theoretically, density functional theory, molecular dynamics and adsorption isotherm model analysis reveal that high-efficiency inhibitors typically exhibit energy gaps of 4.00-6.00 eV, dipole moments of 2.00-6.00 Debye, and adsorb parallel to the Cu surface via heteroatoms (N, O, S etc.) with adsorption energies of -800 to -100 kJ/mol. Adsorption generally follows the Langmuir model, combining physical and chemical mechanisms with a dominance of chemisorption. These insights establish structure-performance relationships and guide the rational design of green, high-efficiency inhibitors. Future efforts should focus on scalable synthesis, long-term stability, AI-assisted material discovery, and sustainable engineering solutions.

铜及其合金具有优良的导电性、导热性和力学性能，广泛应用于电子、新能源和航空航天领域。然而，它们在恶劣环境中易受腐蚀，限制了应用的可靠性。铬基钝化虽然具有很高的效果，但对环境和人体健康都有危害。本文从实验和理论两方面系统地评价了绿色铜缓蚀剂的最新进展。铜缓蚀剂分为无机（如钼酸盐、磷酸盐、钨酸盐、稀土、碳量子点）、有机（如含氮杂环、含硫和新结构化合物、天然植物提取物、过期药物）和有机-无机复合（如石墨烯、SiO2复合材料、纳米容器）体系。通过对实验研究结果的分析，发现它们通过优化的分子结构、协同配方、多层膜和纳米容器控释来增强保护作用。表面疏水改性进一步提高了恶劣条件下的性能。理论上，密度泛函数理论、分子动力学和吸附等温线模型分析表明，高效抑制剂的能隙为4.00-6.00 eV，偶极矩为2.00-6.00 Debye，并通过杂原子（N、O、S等）平行于Cu表面吸附，吸附能为-800 ~ -100 kJ/mol。吸附通常遵循Langmuir模型，物理和化学机制相结合，化学吸附占主导地位。这些见解建立了结构-性能关系，并指导了绿色高效抑制剂的合理设计。未来的努力应集中在可扩展合成、长期稳定性、人工智能辅助材料发现和可持续工程解决方案上。

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引用次数: 0

Effect of particle size and surface linkers of SiO2 nanoparticles on the efficiency of human tyrosine hydroxylase 二氧化硅纳米颗粒粒径和表面连接剂对人酪氨酸羟化酶效率的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-21 DOI: 10.1016/j.molliq.2026.129299

Noémi Péli , Zsófia Molnár , Gergő D. Tóth , Zsolt Lőrincz , Gábor Katona , Beáta G. Vértessy , Diána Balogh-Weiser

Tyrosine hydroxylase (hTH) catalyzes the conversion of l-tyrosine to l-DOPA, the rate-limiting step in dopamine biosynthesis. As impaired hTH function is implicated in dopamine-related neurodegenerative disorders, conventional therapies relying on l-DOPA supplementation often cause adverse side effects. In this study, we investigate the immobilization of recombinant hTH onto silica nanoparticles (SNPs) as a molecularly engineered platform for enzyme replacement therapy (ERT) via intranasal administration. Recombinant GST-tagged hTH was expressed in E. coli with high yield and purity, while SNPs were synthesized with controlled size distribution and surface functionalization to enable efficient ionic binding. Immobilization efficiencies exceeding 70% were achieved. Dynamic light scattering and ζ-potential measurements confirmed enhanced colloidal stability and a reduction in protein aggregation upon immobilization. Enzymatic assays based on dopachrome formation demonstrated that catalytic activity was preserved post-immobilization. Collectively, these findings highlight SNP-based immobilization as a promising liquid-phase nanobiotechnological approach, offering a stable and non-invasive therapeutic platform for dopamine-related pathologies.

酪氨酸羟化酶（hTH）催化l-酪氨酸转化为l-多巴，这是多巴胺生物合成的限速步骤。由于hTH功能受损与多巴胺相关的神经退行性疾病有关，依赖于左旋多巴补充的常规治疗通常会引起不良副作用。在这项研究中，我们研究了重组hTH在二氧化硅纳米颗粒（snp）上的固定化，作为酶替代疗法（ERT）的分子工程平台。重组gst标记的hTH在大肠杆菌中以高产量和高纯度表达，同时通过控制大小分布和表面功能化来合成snp，从而实现高效的离子结合。固定效率超过70%。动态光散射和ζ电位测量证实了胶体稳定性的增强和固定后蛋白质聚集的减少。基于多巴胺形成的酶分析表明，固定化后的催化活性保持不变。总的来说，这些发现突出了基于snp的固定化作为一种有前途的液相纳米生物技术方法，为多巴胺相关病理提供了稳定和非侵入性的治疗平台。

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引用次数: 0

A comparative computational study of the action of various anticonvulsant drugs upon monomeric form of bacterial sodium channel (NavMs), homolog of human voltage-gated sodium channels 不同抗惊厥药物对细菌钠通道（NavMs）的作用的比较计算研究，NavMs是人类电压门控钠通道的同系物

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-15 DOI: 10.1016/j.molliq.2026.129255

Umesh Yadava , Shivani Negi , Pratima Vishwakarma

Epilepsy is a chronic neurological disorder that affects more than 50 million people globally and is characterized by recurrent seizures arising from abnormal neuronal activity. The primary therapeutic objective in epilepsy management is to achieve effective seizure control using safe and potent anticonvulsant agents. In this study, a comparative computational investigation was conducted on 18 selected anticonvulsants, including cannabidiol (CBD), to explore their molecular binding behavior with the bacterial sodium channel NavMs, which shares significant structural similarity with human Nav1 isoforms. Molecular docking, molecular dynamics (MD) simulations, and MM-GBSA free energy calculations were employed to analyze drug–channel interactions and binding energetics. All 18 anticonvulsant drugs were initially screened through docking at the pore domain of the NavMs channel, and the top three compounds, cannabidiol, lacosamide, and carbamazepine, were further evaluated using 300 ns MD simulations to account for receptor flexibility and induced-fit effects. The analyses revealed that CBD demonstrated comparable binding affinity and structural stability to standard anticonvulsants within the dynamic sodium channel environment, indicating a potential similar mechanism of sodium channel modulation. Incorporation of the POPC lipid bilayer enhanced ligand–channel interactions, highlighting the influence of the membrane environment on complex stabilization. Overall, this study provides molecular-level insights into the mechanism of anticonvulsant action and underscores the effectiveness of computational approaches in guiding rational drug design for epilepsy therapeutics.

癫痫是一种慢性神经系统疾病，影响全球5000多万人，其特征是由异常神经元活动引起的反复发作。癫痫管理的主要治疗目标是使用安全有效的抗惊厥药物实现有效的癫痫控制。本研究对包括大麻二酚（CBD）在内的18种选定的抗惊厥药进行了比较计算研究，以探索它们与细菌钠通道navm的分子结合行为，navm与人类Nav1亚型具有显著的结构相似性。采用分子对接、分子动力学（MD）模拟和MM-GBSA自由能计算分析药物通道相互作用和结合能。所有18种抗惊厥药物最初通过对接NavMs通道的孔域进行筛选，并且使用300 ns MD模拟进一步评估前三种化合物，大麻二酚，拉科沙胺和卡马西平，以解释受体灵活性和诱导拟合效应。分析显示，在动态钠通道环境中，CBD表现出与标准抗惊厥药相当的结合亲和力和结构稳定性，表明钠通道调节的潜在相似机制。POPC脂质双分子层的加入增强了配体-通道的相互作用，突出了膜环境对络合物稳定的影响。总的来说，这项研究为抗惊厥作用的机制提供了分子水平的见解，并强调了计算方法在指导癫痫治疗药物合理设计方面的有效性。

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引用次数: 0

Synthesis and characterization of carboxylate functionalized graphene oxides (GO-CAA, GO-CPA & GO-CBA) for removing Cr from contaminated water 羧酸官能化氧化石墨烯（GO-CAA、GO-CPA和GO-CBA）的合成与表征

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-03-15 Epub Date: 2026-01-14 DOI: 10.1016/j.molliq.2026.129263

ANM Al-razee , Jae Uk Yoon , Mir Tamzid Rahman , Md Nurul Abser , Jin Woo Bae , Namjun Cho

Graphene oxide (GO) has been chemically functionalized with chloroacetic acid, 3-chloropropionic acid, and 4-chlorobutyric acid, to produce carboxyl-functionalized adsorbents GO-CAA, GO-CPA, and GO-CBA, respectively, for the effective removal of Cr ions from aqueous media. These adsorbents were thoroughly characterized by FT-IR, Raman, XRD, TGA, and SEM analyses. Batch adsorption experiments were conducted to evaluate the effects of pH, contact time, initial Cr concentration, adsorbent dosage, and temperature on the adsorption of Cr ions by GO-CAA, GO-CPA, and GO-CBA adsorbents under various conditions. Maximum Cr removal was observed at pH 1, with GO-CBA showing superior adsorption efficiency (98.7% at 25 mg/L, 0.01 g dosage), followed by GO-CPA (98.0%) and GO-CAA (96.3%). At 50 mg/L, complete Cr removal (100%) was achieved within 4 h using 0.015 g of each adsorbent. The adsorption process followed pseudo-second order kinetics, indicating chemisorption, and thermodynamic analysis confirmed the process as spontaneous and endothermic. The adsorption capacity values fitted well with the Langmuir isotherm, and the experimentally determined maximum capacities were 79.43 mg/g (GO-CBA), 71.02 mg/g (GO-CPA), and 50.58 mg/g (GO-CAA), closely matching the calculated values. GO-CBA exhibited the highest enthalpy and entropy changes, suggesting stronger interaction with Cr. Reusability tests demonstrated excellent regeneration performance and structural stability. Additionally, GO-CAA was effective in removing Cr(III) at pH 3. These results highlight the potential of carboxyl-functionalized GO materials, particularly GO-CBA, as efficient, stable, and reusable adsorbents for the removal of Cr from wastewater. This study opens avenues for further chemical tuning of GO-based materials for broader environmental remediation applications.

用氯乙酸、3-氯丙酸和4-氯丁酸对氧化石墨烯（GO）进行了化学功能化，分别制备了羧基功能化吸附剂GO- caa、GO- cpa和GO- cba，以有效去除水中的Cr离子。通过FT-IR， Raman， XRD， TGA和SEM分析对这些吸附剂进行了全面的表征。通过批量吸附实验，考察了不同条件下pH、接触时间、初始Cr浓度、吸附剂用量和温度对GO-CAA、GO-CPA和GO-CBA吸附剂吸附Cr离子的影响。在pH为1时，对Cr的去除率最高，其中GO-CBA在25 mg/L， 0.01 g时的吸附效率为98.7%，其次是GO-CPA（98.0%）和GO-CAA（96.3%）。当吸附剂浓度为50mg /L时，每种吸附剂用量为0.015 g，在4小时内可完全去除（100%）铬。吸附过程符合准二级动力学，表明是化学吸附，热力学分析证实了吸附过程是自发的吸热过程。实验测定的最大吸附容量分别为79.43 mg/g （GO-CBA）、71.02 mg/g （GO-CPA）和50.58 mg/g (GO-CAA)，与计算值吻合较好。GO-CBA表现出最高的焓和熵变化，表明与Cr的相互作用更强。此外，GO-CAA在pH为3的条件下可以有效去除Cr（III）。这些结果突出了羧基功能化氧化石墨烯材料，特别是氧化石墨烯- cba，作为高效、稳定和可重复使用的吸附剂去除废水中的铬的潜力。这项研究为进一步对氧化石墨烯基材料进行化学调整以实现更广泛的环境修复应用开辟了道路。

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