Chemical Physics Impact最新文献_第10页

Design, quantitative structure–activity relationships and computational studies of acylshikonin derivatives: Insights into antitumor activity 酰基紫草素衍生物的设计、定量构效关系和计算研究：抗肿瘤活性的见解

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-10-23 DOI: 10.1016/j.chphi.2025.100959

Mouad Lahyaoui , Mohamed El yaqoubi , Hafsa El Idrissi , Boutaina Moumni , Taoufiq Saffaj , Bouchaib Ihssane , Ballo Daouda , Youssef Kandri Rodi , Riham Sghyar , Nada Kheira Sebbar

Cancer remains one of the leading global health challenges, and despite advances in therapy, current treatments are limited by toxicity, drug resistance, and lack of selectivity. Natural products, particularly shikonin and its derivatives, represent valuable scaffolds for anticancer drug discovery due to their diverse biological activities. However, the systematic identification of structural modifications that optimize pharmacological profiles is still lacking, highlighting the need for predictive computational approaches.

To address this gap, we implemented an integrated in silico framework to evaluate 24 acylshikonin derivatives. Molecular descriptors were calculated and reduced via principal component analysis, followed by quantitative structure–activity relationship (QSAR) modeling using partial least squares, principal component regression, and multiple linear regression. In parallel, molecular docking was performed against the cancer-associated target 4ZAU, and ADMET/drug-likeness assessments were conducted to evaluate pharmacokinetic properties and synthetic accessibility. The PCR model demonstrated the highest predictive performance (R² = 0.912, RMSE = 0.119), emphasizing the importance of electronic and hydrophobic descriptors in cytotoxic activity. Docking simulations identified compound D1 as the most promising derivative, forming multiple stabilizing hydrogen bonds and hydrophobic interactions with key residues of 4ZAU. All derivatives satisfied major drug-likeness filters and exhibited acceptable synthetic accessibility, indicating favorable pharmacokinetic potential.

This study advances the state of the art by demonstrating how an integrated QSAR–docking–ADMET workflow can rationalize the structure–activity relationship of shikonin derivatives, prioritize lead candidates, and accelerate their translation into anticancer drug discovery pipelines. The results highlight compound D1 as a promising scaffold for further optimization and encourage future validation through molecular dynamics simulations and experimental assays.

癌症仍然是全球主要的健康挑战之一，尽管治疗取得了进展，但目前的治疗受到毒性、耐药性和缺乏选择性的限制。天然产物，特别是紫草素及其衍生物，由于其丰富的生物活性，为抗癌药物的开发提供了有价值的支架。然而，优化药理学特征的结构修饰的系统识别仍然缺乏，这突出了对预测计算方法的需求。为了解决这一差距，我们实施了一个集成的硅框架来评估24个酰基紫草素衍生物。通过主成分分析计算并简化分子描述符，然后使用偏最小二乘、主成分回归和多元线性回归进行定量构效关系（QSAR）建模。同时，对癌症相关靶点4ZAU进行分子对接，并进行ADMET/药物相似性评估，以评估药代动力学性质和合成可及性。PCR模型显示出最高的预测性能（R²= 0.912,RMSE = 0.119），强调了电子和疏水描述子在细胞毒活性中的重要性。对接模拟发现，化合物D1是最有希望的衍生物，与4ZAU的关键残基形成了多个稳定氢键和疏水相互作用。所有的衍生物都满足主要的药物相似过滤器，并表现出可接受的合成可及性，表明良好的药代动力学潜力。本研究通过展示集成的qsar对接- admet工作流程如何使紫草素衍生物的结构-活性关系合理化，优先考虑主要候选物，并加速其转化为抗癌药物发现管道，从而推进了当前的技术水平。结果表明化合物D1是一个有前途的支架，可以进一步优化，并鼓励通过分子动力学模拟和实验分析进行未来的验证。

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引用次数: 0

Multifunctional properties of Mg-doped (Ba0.85Sr0.15)TiO3 ceramics: A combined structural, dielectric, electromechanical, and impedance analysis 掺镁（Ba0.85Sr0.15）TiO3陶瓷的多功能特性：结构、介电、机电和阻抗综合分析

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-06-06 DOI: 10.1016/j.chphi.2025.100895

Mohammed Mesrar , Laila Mesrar , Taj-dine Lamcharfi , Abdelhalim Elbasset , Farid Abdi , Nor-Said Echatoui , Lhaj El Hachemi Omari

Ceramics based on Barium Strontium Magnesium Titanate ((Ba₀.₈₅Sr₀.₁₅)₁₋ₓMgₓTiO₃) were synthesized via the conventional sol-gel method, with different compositions (x = 0, 2, 4, 6, 8, and 12 mol.%). The resultant powders were calcined at 950°C for 4 hours to stabilize the phase formation. The X-ray diffraction (XRD) analysis, combined with Rietveld refinement using FullProf, verified that undoped samples exhibit a tetragonal structure belonging to the P4mm space group, whereas the incorporation of Mg led to the emergence of a hexagonal phase associated with the R-3 space group. Intermediate compositions exhibited a coexistence of tetragonal and hexagonal phases, without secondary phases. Fourier-transform infrared spectroscopy (FTIR) analysis identified distinctive absorption bands within the 450–600 cm⁻¹ range, attributed to the stretching and bending vibrations of TiO₆ octahedra. Scanning electron microscopy (SEM) images indicated improved densification and reduced grain size, with x = 6 mol.% showcasing a uniform grain distribution and higher density. The average particle size, estimated using Williamson-Hall plots, was found to be in the range of 125–140 nm with an uncertainty of approximately 5–10 %. Dielectric characterization across the frequency range of 1 kHz to 2 MHz demonstrated a diffuse phase transition, with the dielectric permittivity (εr) increasing significantly with Mg doping. Additionally, the dielectric response exhibited broad thermal stability, making these ceramics promising candidates for advanced microelectronic applications. Impedance spectroscopy showed a decrease in grain and grain boundary resistances with increasing Mg²⁺ content, along with an increase in capacitance values, indicating improved charge transport and interfacial polarization. The observed non-Debye relaxation and slight rise in activation energy confirm thermally activated conduction mechanisms influenced by Mg doping. This study highlights the impact of Mg incorporation on the electromechanical, structural, microstructural, and dielectric properties of ((Ba₀.₈₅Sr₀.₁₅)₁₋ₓMgₓTiO₃) ceramics, paving the way for advancements in multifunctional materials.

以钛酸钡锶镁为基料的陶瓷（（Ba₀.₈Sr₀.₁₅）₁₈ₓMgₓTiO₃）通过传统的溶胶-凝胶法合成，具有不同的成分（x = 0、2、4、6、8和12 mol.%）。合成的粉末在950℃下煅烧4小时以稳定相的形成。x射线衍射（XRD）分析，结合使用FullProf的Rietveld细化，验证了未掺杂样品呈现属于P4mm空间群的四方相结构，而Mg的掺入导致出现与R-3空间群相关的六方相。中间组分表现为四方相和六方相共存，没有二次相。傅里叶变换红外光谱（FTIR）分析发现，在450-600厘米（⁻¹）范围内有独特的吸收带，这是由于TiO₆八面体的拉伸和弯曲振动造成的。扫描电镜（SEM）图像显示致密化改善，晶粒尺寸减小，x = 6 mol.%显示晶粒分布均匀，密度更高。使用Williamson-Hall图估计的平均粒径在125-140 nm之间，不确定度约为5 - 10%。在1 kHz ~ 2 MHz的频率范围内，介质的介电常数（εr）随着Mg的掺杂而显著增加。此外，介质响应表现出广泛的热稳定性，使这些陶瓷成为先进微电子应用的有希望的候选者。阻抗谱显示，随着Mg²⁺含量的增加，晶粒和晶界电阻降低，电容值增加，表明电荷输运和界面极化得到改善。观察到的非debye弛豫和活化能的轻微上升证实了Mg掺杂对热激活传导机制的影响。本研究强调了Mg的加入对（（Ba₀.₈Sr₀.₁₅）₁ₓTiO₃）陶瓷的机电、结构、微观结构和介电性能的影响，为多功能材料的进步铺平了道路。

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引用次数: 0

Recent advancements in sustainable approaches to recover precious metals from waste electrical and electronic equipment (WEEE) 从废弃电气电子设备（WEEE）中回收贵金属可持续方法的最新进展

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-09-09 DOI: 10.1016/j.chphi.2025.100941

Pawan Singh Dhapola , Annalisa Acquesta , Tullio Monetta

Due to the rapid growth of the world's population and the increased use of electronic/electrical equipment, millions of tonnes of WEEE are produced globally every year. WEEE has harmful substances such as plastics, metals, and refractory oxides. The rapid increase in the discharge of precious metals, concurrent with WEEE, raises growing concerns about environmental impacts, human health issues, and the depletion of natural resources. In this context, considering circular economy and sustainability, precious metal recovery has gained considerable attention from the scientific community in recent years. Solvent extraction and leaching are the main techniques for recovering metals from waste. Due to the challenges associated with conventional chemicals used in both techniques, it is a matter of concern to look into safer, cleaner, and greener chemicals used to recover precious metals. In a series of chemicals used so far, a new family of products, i.e., "Deep Eutectic Solvents" (DES), has gained consideration in contemporary years. This review covers a broader way to describe DESs and their characteristics, with the essentials as a substitute medium for recovering precious metals from WEEE, as there is only limited literature available that provides proper methods and strategies using DES for metal recovery. Herein, also report the framework towards the global eminence of WEEE and its contemporary advancement in management across the globe. An assessment of the literature is prepared on the state-of-the-art technologies in precious metals recovery from WEEE. The brief discussion of green technology approaches to acquiring precious metals from WEEE is reviewed. This review gives an approach for selective recovery of metal using DES, which suggests that the DES can be re-utilized after the extraction of metals.

由于世界人口的快速增长和电子/电气设备的使用增加，全球每年生产数百万吨的报废电子电气设备。报废电子电气设备含有塑料、金属、耐火氧化物等有害物质。贵金属排放的迅速增加与报废电子电气设备的排放同时发生，引起人们对环境影响、人类健康问题和自然资源枯竭的日益关注。在此背景下，考虑到循环经济和可持续性，贵金属回收近年来受到了科学界的广泛关注。溶剂萃取和浸出是回收废金属的主要技术。由于在这两种技术中使用的传统化学品所带来的挑战，寻找用于回收贵金属的更安全、更清洁和更环保的化学品是一个值得关注的问题。在迄今为止使用的一系列化学品中，一个新的产品系列，即“深共晶溶剂”（DES），近年来得到了人们的关注。这篇综述涵盖了更广泛的方式来描述DES及其特征，并将必需品作为从报废电子电气设备中回收贵金属的替代介质，因为只有有限的文献提供了使用DES进行金属回收的适当方法和策略。在此，还报告了WEEE全球卓越的框架及其在全球管理中的当代进步。对从报废电子电气设备中回收贵金属的最新技术进行了文献评估。综述了从报废电子电气设备中获取贵金属的绿色技术途径。本文综述了一种利用DES选择性回收金属的方法，表明DES可以在提取金属后重新利用。

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引用次数: 0

Nanoparticles in organic condensation reactions: A review 纳米颗粒在有机缩合反应中的研究进展

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-08-23 DOI: 10.1016/j.chphi.2025.100932

Divya L. Chauhan , Shikhil S. Wanjari , Manish M Katiya

Nanoparticles have indeed gained significant attention across various fields due to their unique properties at the nanoscale. One area where nanoparticles shine is in catalyzing condensation reactions, which are essential processes in organic chemistry. The review paper mentioned delves into this topic, offering an in-depth prime on of how nanoparticles are applied in organic condensation reactions. These reactions involve the combining of two or more molecules to form a larger molecule while releasing a smaller molecule as a byproduct, like water. Nanoparticles exhibit exceptional catalytic properties in these reactions. They are exceptionally efficient, cost-effective, and speed up the reaction process significantly. In comparison to other catalysts, nanoparticles demonstrate remarkable effectiveness, leading to high yields of the desired products and considerably shorter reaction times.

An important aspect of using nanoparticles as catalysts is their positive impact on the environment. The application of nano-catalysts aligns well with environmental concerns. Their use often reduces waste, energy consumption, and the need for harmful chemicals. This makes the entire synthetic process more sustainable and environmentally friendly.

In summary, the review paper provides a comprehensive overview of how nanoparticles are harnessed to catalyze organic condensation reactions. The advantages include their superior catalytic performance, leading to high yields and quick reactions. Additionally, the environmentally conscious aspects of using nanoparticle catalysts make the synthetic protocols not only effective but also environmentally appealing. This represents a promising advancement in the field of catalysis and organic synthesis.

纳米粒子由于其在纳米尺度上的独特性质，在各个领域都受到了极大的关注。纳米粒子在催化缩合反应方面发挥了重要作用，这是有机化学中必不可少的过程。所提到的评论论文深入研究了这个主题，提供了纳米粒子如何应用于有机缩合反应的深入基础。这些反应包括两个或两个以上的分子结合形成一个大分子，同时释放一个小分子作为副产品，比如水。纳米颗粒在这些反应中表现出特殊的催化性能。它们非常高效，具有成本效益，并显著加快了反应过程。与其他催化剂相比，纳米颗粒表现出显著的有效性，导致所需产品的高收率和相当短的反应时间。使用纳米颗粒作为催化剂的一个重要方面是它们对环境的积极影响。纳米催化剂的应用与环境问题是一致的。它们的使用经常减少浪费、能源消耗和对有害化学物质的需求。这使得整个合成过程更加可持续和环保。总之，综述论文提供了一个全面的概述，如何利用纳米粒子催化有机缩合反应。其优点是催化性能好，产率高，反应快。此外，使用纳米颗粒催化剂的环保意识方面使得合成方案不仅有效而且具有环境吸引力。这代表了催化和有机合成领域的一个有希望的进展。

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引用次数: 0

Well-dispersed zero-valent iron nanoparticles within nitrogen-doped mesoporous carbon: One-pot synthesis, characterization, and catalytic activity for acid red 18 treatment 氮掺杂介孔碳中分散良好的零价铁纳米颗粒：一锅合成、表征和酸性红18处理的催化活性

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-08-30 DOI: 10.1016/j.chphi.2025.100935

Dung Van Nguyen , Thuan Thi Nguyen , Thoai Anh Tran , Khang Dinh Vo , Hung Minh Nguyen , Vi Le Tuong Tran , Tuyet-Mai Tran-Thuy , Long Quang Nguyen

The current research suggests an innovative approach to synthesize zero-valent iron nanoparticles (nZVI) embedded within nitrogen-doped mesoporous carbon (NMC) by pyrolyzing a mixture containing F127 as a soft template, Fe(NO₃)₃ as an iron precursor, resol as a carbon source, and dicyandiamide as a nitrogen source. The resulting material (nZVI/NMC) exhibited a well-defined mesostructure with a large mesopore size of 7.6 nm, a high specific surface area of 361 m²/g, and a large total pore volume of 0.41 cm³/g. In addition, nZVI with an average diameter of 17 ± 3 nm was evenly distributed within the NMC framework. With 16.3 wt% Fe loading, nZVI/NMC possessed a strong saturation magnetization of 25.4 emu/g, enabling rapid magnetic separation. Subsequently, nZVI/NMC was investigated as a catalyst for acid red 18 (AR18) treatment by H₂O₂. At pH 3.0 and 200 mg/L H₂O₂, 1.00 g/L nZVI/NMC completely removed 50 mg/L AR18 within 30 min. Moreover, the catalyst maintained excellent reusability with negligible iron leaching over four successive runs. With its high catalytic activity, stability, and facile magnetic recoverability, nZVI/NMC demonstrates significant promise as a rapid and reusable catalyst for treatment of organic pollutants in wastewater.

本研究提出了一种以F127为软模板，Fe(NO3)3为铁前驱体，溶胶为碳源，双氰胺为氮源的混合物热解合成嵌入氮掺杂介孔碳（NMC）内的零价铁纳米颗粒（nZVI）的创新方法。所得材料（nZVI/NMC）具有良好的介孔结构，介孔尺寸为7.6 nm，比表面积为361 m2/g，总孔体积为0.41 cm3/g。此外，平均直径为17±3 nm的nZVI均匀分布在NMC框架内。当铁含量为16.3 wt%时，nZVI/NMC具有25.4 emu/g的强饱和磁化强度，能够实现快速磁分离。随后，研究了nZVI/NMC作为H2O2处理酸性红18 （AR18）的催化剂。在pH 3.0和H2O2浓度为200 mg/L的条件下，1.00 g/L的nZVI/NMC在30 min内完全去除50 mg/L的AR18。此外，该催化剂在连续四次运行中保持了良好的可重复使用性，铁浸出可以忽略不计。nZVI/NMC具有高催化活性、稳定性和易磁回收性，是一种快速、可重复使用的废水有机污染物处理催化剂。

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引用次数: 0

Plant-mediated biosynthesis of Nickel (II) oxide nanoparticles from Calpurnia Aurea Leaf extract: A promising photocatalyst for malachite green degradation 金莲叶提取物中氧化镍纳米颗粒的植物介导生物合成：一种有前途的降解孔雀石绿的光催化剂

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-06-24 DOI: 10.1016/j.chphi.2025.100906

Abrha Berhe, Fentahun Tilahun, Amogne Wendu, Worku Lakew

The current work investigation involves the synthesis of NiO NPs using Calpurnia Aurea leaf aqueous extract-based phytocompounds as NPs facilitating agents for application as effective photocatalyst in the degradation of MG. The obtained NiO NPs were characterized using various techniques, including FTIR, XRD, and SEM. The XRD analyses of NiO NPs indicated the crystalline nature of NiO NPs showed that face- center cubic structure with the average crystalline size, the specific surface area, and percent of crystallinity are 17.61 nm, 49.5 m²/g, and 91.4 % respectively. FTIR analysis showed the presence of a stretching frequency peak at 438 and 557cm^-1, confirming the Ni–O band stretching. Results demonstrated that NiO NPs showed high photo-catalytic rates with 98.17 % degradation of Malachite green (MG) within 30 min under visible light irradiation. Moreover, NiO NPs calcined at 400 °C was more efficient photo-catalyst than the other NiO NPs calcined at 300 °c, and 500 °C with 1.41, and 2.96 times higher kinetic rates for the removal of MG, respectively. The active species involved in degradation process were systematically investigated and a photo-catalytic mechanism was proposed. In addition, NiO NPs showed good recyclability and reusability of resistance to photo-corrosion even after 120 min of consecutive photo-catalytic activity. Overall, the green synthesized NiO NPs exhibited considerable potential for fast and eco-friendly removal of harmful organic dyes.

目前的研究工作是利用金盏花叶水提取物为基础的植物化合物作为NPs促进剂合成NiO NPs，并将其作为有效的光催化剂用于MG的降解。采用FTIR、XRD、SEM等技术对所得NiO NPs进行了表征。对NiO NPs的XRD分析表明，NiO NPs的晶型为面心立方结构，平均晶粒尺寸为17.61 nm，比表面积为49.5 m2/g，结晶率为91.4 %。FTIR分析显示，在438和557cm-1处存在拉伸频率峰，证实了Ni-O波段的拉伸。结果表明，在可见光照射下，NiO NPs在30 min内对孔雀石绿（MG）的降解率高达98.17 %。此外，400 °C煅烧的NiO NPs比300 °C和500 °C煅烧的NiO NPs更有效，脱除MG的动力学速率分别提高1.41倍和2.96倍。系统地研究了参与降解过程的活性物质，并提出了光催化机理。此外，NiO NPs在连续120 min的光催化活性后也表现出良好的可回收性和耐光腐蚀的可重复使用性。总体而言，绿色合成的NiO NPs在快速、环保地去除有害有机染料方面表现出相当大的潜力。

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引用次数: 0

Unveiling the role of Corallocarpus epigeous leaf extract on electrochemical properties of CoWO4 for supercapacitor applications 揭示珊瑚叶提取物对超级电容器用CoWO4电化学性能的影响

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-09-06 DOI: 10.1016/j.chphi.2025.100940

S. Ramamoorthy , D. Senthil Kumar , Ummar Pasha Shaik , S. Surendhiran , B. Vikram Babu

The pursuit of sustainable, high-performance materials for energy storage has prompted investigations into green synthesis strategies. This study synthesised cobalt tungstate nanoparticles (CoWO₄ NPs) using two methods: a green approach utilising Corallocarpus epigeous leaf extract (CoWO₄-G) and a conventional hydrothermal chemical method (CoWO₄-H) to compare their electrochemical performance. X-ray diffraction (XRD) analysis confirmed the formation of monoclinic CoWO₄, with crystallite sizes measured at 24.18 nm for the green method and 27.45 nm for the chemical method. FTIR analysis confirmed the phase formation and FESEM images demonstrated agglomerated spherical morphologies in both samples. The use of HRTEM and particle size histograms validated nanoscale dimensions and corroborated the crystallite size results obtained from Debye-Scherrer and Williamson–Hall analyses. BET surface area analysis indicated a significantly greater surface area in the CoWO₄-G sample (77.3 m²/g) relative to the CoWO-H sample (49.6 m²/g), thereby enhancing charge storage capabilities. Elemental mapping verified the consistent distribution of Co and W. Electrochemical measurements conducted in 3 M KOH, encompassing cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), electrochemical impedance spectroscopy (EIS), and Tafel polarization, revealed that the CoWO₄-G displays enhanced specific capacitance, reduced charge transfer resistance, and improved cycling stability up to 10,000 cycles. The enhancements result from the influence of phytochemicals in the leaf extract on the surface properties and electronic behaviour of the material. This research emphasizes the viability of Corallocarpus epigeous assisted synthesis as a sustainable approach for developing high-performance electrode materials intended for supercapacitor applications.

对可持续、高性能储能材料的追求促使了对绿色合成策略的研究。本研究采用两种方法合成钨酸钴纳米颗粒（CoWO4 NPs）：一种是利用珊瑚叶提取物（CoWO4- g）的绿色方法，另一种是传统的水热化学方法（CoWO4- h），比较它们的电化学性能。x射线衍射（XRD）分析证实了单斜CoWO4的形成，绿色法测得的晶粒尺寸为24.18 nm，化学法测得的晶粒尺寸为27.45 nm。FTIR分析证实了两种样品的相形成，FESEM图像显示了凝聚的球形形貌。利用HRTEM和粒度直方图验证了纳米尺度的尺寸，并证实了Debye-Scherrer和Williamson-Hall分析得出的晶体尺寸结果。BET表面积分析表明，CoWO4-G样品的表面积（77.3 m2/g）明显大于cowoo - h样品（49.6 m2/g），从而增强了电荷存储能力。元素映射验证了Co和w的一致分布。在3 M KOH中进行的电化学测量，包括循环伏安法（CV）、恒流充放电法（GCD）、电化学阻抗谱法（EIS）和Tafel极化，表明CoWO4-G具有增强的比电容、降低的电荷转移电阻和提高的循环稳定性，可达10,000次循环。这种增强是由于叶提取物中的植物化学物质对材料的表面性质和电子行为的影响。本研究强调了珊瑚藻辅助合成的可行性，作为一种可持续的方法来开发用于超级电容器应用的高性能电极材料。

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引用次数: 0

A molecular dynamics insight into the encapsulation behavior of carmustine and fluorouracil drugs on MgO nanotubes as a novel and efficient nanocarrier 卡莫司汀和氟尿嘧啶药物作为一种新型高效纳米载体在氧化镁纳米管上包封行为的分子动力学研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-11-04 DOI: 10.1016/j.chphi.2025.100964

Roxana Farnoodian , Yaghoub Rahnama , Mohadeseh Kiani Neyestanak , Morteza Rezaeisadat

In this research, the computational method of molecular dynamics simulation was employed to investigate the adsorption of Carmostine and Fluorouracil, two drugs, onto the MgO nanotube as an efficient drug delivery system. It focuses on structural properties, drug loading capacity in the carrier, intermolecular interactions, and drug encapsulation behaviors. The molecular structure of drugs was obtained from the PubChem database. Primary structures in molecular dynamics using Gaussian09 software in an aqueous environment at DFT/B3LYP/6–31g(d) level of theory were optimized. The restrained electrostatic potential method was used to calculate partial charges. Basic parameters were built into the tleap code in the AmberTools package. The GROMACS 2024 software, a modified water model (SPC/E), and the Amber99SB force field were used in all-atom simulations. VMD and Chimera packages were used to view simulation photos. The root means square deviation values predict that fluorouracil has greater dynamic stability than carmustine. The results of the radial distribution function and density distribution of the drug molecule around the MgO nanocarrier predict well that the maximum distribution of the carmustine drug molecule is around the nanocarrier and in the case of fluorouracil, the maximum distribution is in the center of mass of the nanocarrier. These studies show that the fluorouracil drug molecule penetrates well into the nanocarrier and its main distribution is in the center of mass of the nanocarrier, and this can be used in slow-release or extended-release. The Gibbs free energy of binding of Carmostine and Fluorouracil on MgO nanotube carrier at 310 K and in the NPT ensemble according to the Poisson Boltzmann surface area method was obtained as -20.19±0.24 and -16.15±0.11 kcal/mol, respectively, and according to these values, it can be concluded that the process loading or encapsulation of Carmostine and Fluorouracil in the carrier are thermodynamically favorable.

本研究采用分子动力学模拟的计算方法，研究了Carmostine和Fluorouracil两种药物在MgO纳米管上作为一种高效的给药系统的吸附。它侧重于结构性质，药物在载体上的负载能力，分子间相互作用和药物包封行为。药物的分子结构从PubChem数据库中获得。采用Gaussian09软件对DFT/B3LYP/ 6-31g (d)理论水平的水环境下分子动力学一级结构进行了优化。采用抑制静电势法计算部分电荷。基本参数被内置到AmberTools包中的tleap代码中。采用GROMACS 2024软件、改进的水模型（SPC/E）和Amber99SB力场进行全原子模拟。使用VMD和Chimera软件包查看模拟照片。均方根偏差值预测氟尿嘧啶比卡莫司汀具有更大的动态稳定性。药物分子在MgO纳米载体周围的径向分布函数和密度分布结果很好地预测了卡莫汀药物分子的最大分布在纳米载体周围，氟尿嘧啶药物分子的最大分布在纳米载体的质心。这些研究表明，氟尿嘧啶药物分子能很好地渗透到纳米载体中，其主要分布在纳米载体的质心，可用于缓释或缓释。根据泊松-玻尔兹曼表面积法，在310 K和NPT系综下，Carmostine和Fluorouracil在MgO纳米管载体上的Gibbs自由能分别为-20.19±0.24和-16.15±0.11 kcal/mol，根据这些值，可以得出Carmostine和Fluorouracil在载体上的负载或包埋是热力学有利的。

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引用次数: 0

Parametric study and optimisation of supercritical extraction of Chlorella Vulgaris microalgae using Response surface methodology 响应面法对小球藻超临界提取工艺的参数研究及优化

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-08-05 DOI: 10.1016/j.chphi.2025.100923

Milap G. Nayak , Reena D. Gamit

Microalgae Chlorella vulgaris is one of the potential feedstocks for fuel generation due to its high lipid content, rapid growth, easier cultivation and adaptability to the environment. In this work, Chlorella vulgaris microalgae were selected as the feedstock for the extraction of oil using supercritical CO_2. The effects of temperature, pressure, and extraction time on oil yield were investigated in parametric research. Extracted oil yield over time was further analyzed by the full Sovová mass transfer model, describing both the constant extraction rate (CER) and falling extraction rate (FER) periods effectively. Sovová model with high R² and low residual error showed a close agreement between predicted and observed values of oil extraction yield. Process parameters were fine-tuned using Central Composite Design (CCD) and Response Surface Methodology (RSM). High R² and R²_adj values confirmed the effectiveness of a quadratic model in describing the effects of both single and interaction variables. Analysis of variance (ANOVA) study revealed that temperature, the interactive effect between temperature and time, and pressure and time have a significant effect on extraction yield due to their lower p-value. ANOVA validated the accuracy of the model due to its lower coefficient of variation. A close agreement in predicted yield of 42.85 wt% and an actual yield of 41.94 wt% was observed at optimized conditions of 32.6 °C, 25.4 MPa, and 130.2 min. Other fatty acids, including 23.73 % linoleic acid and 55.8 % oleic acid, were detected by HPLC analysis. The oil is found to be suitable for the production of biodiesel due to its high iodine and saponification values, along with low acid values. Chlorella vulgaris has the potential to be a feasible and scalable feedstock for renewable energy applications. Also, extraction involving SCCO₂ and its optimisation involving the RSM method showed an effective and statistically sound method for algal oil extraction.

普通小球藻具有脂质含量高、生长快、易于栽培和对环境适应性强等优点，是潜在的燃料生产原料之一。以普通小球藻为原料，进行超临界CO2萃取油的实验研究。在参数化研究中考察了温度、压力和萃取时间对油收率的影响。通过完整的sovov传质模型进一步分析了采出油随时间的变化，有效地描述了恒定萃取速率（CER）和下降萃取速率（FER）周期。具有高R2和低残差的sovov模型表明，采油产量预测值与实测值吻合较好。采用中心复合设计（CCD）和响应面法（RSM）对工艺参数进行了微调。高R2和R2adj值证实了二次模型在描述单一变量和相互作用变量的影响方面的有效性。方差分析表明，温度、温度与时间的交互作用、压力与时间的p值较低，对提取率有显著影响。方差分析由于其较低的变异系数验证了模型的准确性。在32.6°C、25.4 MPa、130.2 min的优化条件下，预测产率为42.85 wt%，实际产率为41.94 wt%，结果吻合较好。HPLC分析还检测到其他脂肪酸，包括23.73%亚油酸和55.8%油酸。由于其高碘和皂化值以及低酸值，发现该油适合生产生物柴油。普通小球藻有潜力成为可再生能源应用的可行和可扩展的原料。此外，SCCO2提取及其RSM方法的优化显示了一种有效且统计上合理的藻油提取方法。

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引用次数: 0

Study of biocompatibility and wound healing properties of strontium hexaferrite (SrFe12O19) nanoparticles 六铁酸锶（SrFe12O19）纳米颗粒的生物相容性和伤口愈合性能研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-12-01 Epub Date: 2025-10-28 DOI: 10.1016/j.chphi.2025.100960

Jacob Rosarian Joy S , Radhakrishnan Vidya , Rajan Babu D

Strontium hexaferrite nanoparticles were prepared using the sol–gel auto-combustion method. Their magnetic and structural properties were carefully studied. X-ray diffraction (XRD) confirmed that the material had a pure phase, while field emission scanning electron microscopy (FESEM) was used to observe the surface structure. The elements present in the material were identified using energy-dispersive X-ray spectroscopy (EDX). Magnetic properties were analyzed with a vibrating sample magnetometer (VSM). Lab tests at various concentrations showed that the nanoparticles had antibacterial effects. Cytotoxicity tests also confirmed that they are safe for biological use, suggesting they could be useful for wound healing.

采用溶胶-凝胶自燃烧法制备了六铁酸锶纳米颗粒。仔细研究了它们的磁性和结构特性。x射线衍射（XRD）证实材料具有纯相，并用场发射扫描电镜（FESEM）观察材料表面结构。利用能量色散x射线光谱（EDX）鉴定了材料中存在的元素。用振动样品磁强计（VSM）分析了其磁性能。不同浓度的实验室测试表明，纳米颗粒具有抗菌作用。细胞毒性测试也证实了它们在生物用途上是安全的，这表明它们可能有助于伤口愈合。

引用次数: 0