Chemical Physics Impact最新文献_第3页

Impact of Mg-doped CaCO3/PMMA nanocomposites on their performance of photocatalytic and antibacterial activities mg掺杂CaCO3/PMMA纳米复合材料对其光催化和抗菌性能的影响

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-11-10 DOI: 10.1016/j.chphi.2025.100968

T. Sathishpriya , E. Thenpandiyan , G. Suresh , V. Ramasamy , S․Rubesh Ashok Kumar , S. Senthil

CaCO₃/PMMA nanocomposites doped with magnesium were synthesised through a green approach (biomimetic method), using a CaMg(CO₃)₂ (natural dolomite rock). The present products were characterised using various spectroscopic techniques. UV–Vis (270–276 nm) and PL (426–434 nm) results indicate that the products exhibit good optical properties. The optical band gap energy values range from 1.9 to 2.9 eV. XRD confirmed the presence of the calcite phase in the prepared samples, indicating a rhombohedral crystalline structure of CaCO₃ in the calcite polymorph, with crystallite sizes of 42, 35, and 37 nm for the different product concentrations. FTIR analysis confirmed the presence of metal oxide (Mg-O) with peaks around 423 cm^-1. FESEM and HRTEM results show the product has a spherical morphology with an average particle size of 40 nm. XPS analysis confirmed the presence of Ca, C, O, and Mg. The degradation results show that 0.02 mol Mg-doped CaCO₃/PMMA nanocomposites exhibit 86.23 % (k = 0.0103 min^-1) degradation of malachite green (MG) dye within 150 min. Antibacterial activity (in vitro), 0.06 mol Mg-doped CaCO₃/PMMA nanocomposites showed higher efficacy against both gram-positive and gram-negative bacteria (S. aureus, S. pyogenes, K. pneumoniae, and Escherichia coli). The achieved maximum zone of inhibition was 21.25 mm at a dose concentration of 100 μg/ml. These findings demonstrate that Mg-doped CaCO₃/PMMA nanocomposites are ideal as sustained photocatalysts and suitable for biological applications.

以天然白云岩CaMg(CO3)2为原料，采用绿色仿生方法合成了掺杂镁的CaCO3/PMMA纳米复合材料。用各种光谱技术对产物进行了表征。UV-Vis （270 ~ 276 nm）和PL （426 ~ 434 nm）结果表明产物具有良好的光学性能。光学带隙能量值在1.9 ~ 2.9 eV之间。XRD证实了制备样品中方解石相的存在，表明方解石多晶中CaCO3呈菱形晶体结构，不同产物浓度下的晶粒尺寸分别为42、35和37 nm。FTIR分析证实了金属氧化物（Mg-O）的存在，峰在423 cm-1左右。FESEM和HRTEM结果表明，产物形貌为球形，平均粒径为40 nm。XPS分析证实了Ca， C， O和Mg的存在。结果表明，0.02 mol MG掺杂CaCO3/PMMA纳米复合材料在150 min内对孔雀石绿（MG）染料的降解率为86.23% （k = 0.0103 min-1）。体外抗菌活性：0.06 mol mg掺杂CaCO3/PMMA纳米复合材料对革兰氏阳性菌和革兰氏阴性菌（金黄色葡萄球菌、化脓性葡萄球菌、肺炎克雷伯菌和大肠杆菌）均有较高的抗菌活性。在剂量浓度为100 μg/ml时，最大抑制区为21.25 mm。这些发现表明，mg掺杂CaCO3/PMMA纳米复合材料是理想的持续光催化剂，适合于生物应用。

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引用次数: 0

Theoretical calculation of photovoltaic properties of novel bis coumarin based Donor-π-Acceptor dyes with different donor and π-bridge moieties for dye-sensitized solar cells 染料敏化太阳能电池用不同给体和π桥基团的新型双香豆素基给体-π-受体染料光伏性能的理论计算

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-11-09 DOI: 10.1016/j.chphi.2025.100967

Abduhalik Kadir , Nuerbiye Aizezi , Huan An , Gulimire Yarimaimaiti , Mei Xiang , Bumaliya Abulimiti , Xiaoning Wang , Song Zhang , Jinyou Long

Photovoltaic performance is critical for high power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs). Here, twelve Donor-π-Acceptor dye molecules were theoretically designed by modifying bis coumarin derivatives by using diethylamine/carbazole/phenoxazine as the donor, bis coumarin as the

π

-bridge, and cyano substituted acrylic acid (-CH=CCNCOOH) as the acceptor, respectively. Their structures, molecular orbitals, electrostatic potentials, hole and electron distributions, interfragment charge transfer abilities and photovoltaic properties have been calculated and characterized by the DFT and TDDFT methods. The results show that different donor structures have a specific influence on the properties of the designed dye molecules. Based on the calculation equations of power conversion efficiency and filling factor, it can be inferred that the 3C and 3D (see text for definitions) are the most promising organic solar cell materials. From the perspective of theoretical study, this work demonstrates that both the donor, the

π

-bridge and its substituted group could affect the photovoltaic performance of Donor-π-Acceptor dye molecules in a large degree, providing a new reference for highly efficient research and development of novel DSSC molecules.

光伏性能对染料敏化太阳能电池（DSSCs）的高功率转换效率（PCE）至关重要。本文以二乙胺/咔唑/苯恶嗪为给体，双香豆素为π桥，氰基取代丙烯酸（-CH=CCNCOOH）为受体，对双香豆素衍生物进行修饰，从理论上设计了12个给体-π-受体染料分子。用DFT和TDDFT方法计算和表征了它们的结构、分子轨道、静电势、空穴和电子分布、碎片间电荷转移能力和光伏性质。结果表明，不同的给体结构对所设计的染料分子的性质有特定的影响。根据功率转换效率和填充系数的计算公式，可以推断3C和3D（定义见文）是最有前途的有机太阳能电池材料。从理论研究的角度，本工作证明了供体、π桥及其取代基在很大程度上影响了供体-π-受体染料分子的光伏性能，为新型DSSC分子的高效研究和开发提供了新的参考。

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引用次数: 0

Concise experimental and DFT study of newly synthesized 5,17-di(2-antracenylazo)-25,27-[1,3-ethylene-bis(aminocarbonylmethoxy)]-26,28-dihydroxycalix[4]arene 新合成的5,17-二（2-蒽基偶氮）-25,27-[1,3-乙烯-双（氨基羰基甲氧基）]-26,28-二羟基杯[4]芳烃的简明实验和DFT研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-11-05 DOI: 10.1016/j.chphi.2025.100965

A. Bayrakdar , H.H. Kart , S. Elçin , Muhammad Ashfaq , Suraj N. Mali , Haya Khader Ahmad Yasin , Aseel Smerat

In this work, 5,17-di(2-antracenylazo)-25,27-[1,3-ethylene-bis(aminocarbonylmethoxy)]-26,28-dihydroxycalix[4]arene has been synthesized by using 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene. The solid phase FT-IR spectra of the title molecule have been recorded in the region of 400–4000 cm^-1. The equilibrium molecular geometry, harmonic vibrational frequencies and infrared intensities of studied molecule are calculated by density functional theory with B3LYP/6–31G(d) and mPW1PW91/6–31(d,p) levels. Moreover, ¹H NMR chemical shifts are calculated by employing the Gauge Independent Atomic Orbital (GIAO) method via utilizing the same methods for studied molecule in this work. The total and partial densities of states of the title molecule are analyzed via GaussSum 3.0 program. The electronic properties, such as HOMO and LUMO energies, HOMO-LUMO band gaps and molecular electrostatic potential surface of the molecule have been calculated at the levels of B3LYP/6–31G(d) and mPW1PW91/6–31G(d,p). Additionally, Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular charge transfer, electron density delocalization, and donor–acceptor interactions in the molecule. Furthermore, to provide a deeper understanding of the molecule’s electronic behavior and potential non-linear optical (NLO) performance, key NLO parameters, including dipole moment, polarizability, and first hyperpolarizability, were calculated. The calculated results are compatible with the corresponding experimental values.

以5,17-二（2-对映基偶氮）-25,27-二（乙氧羰基甲氧基）-26,28-二羟基杯[4]芳烃为原料，合成了5,17-二（2-对映基偶氮）-25,27-[1,3-乙烯-双（氨基羰基甲氧基）]-26,28-二羟基杯[4]芳烃。标题分子的固相FT-IR光谱在400-4000 cm-1范围内。利用B3LYP/ 6-31G (d)和mPW1PW91/6-31 （d,p）水平的密度泛函理论计算了所研究分子的平衡分子几何形状、谐波振动频率和红外强度。此外，利用与本研究分子相同的方法，采用标准无关原子轨道（GIAO）方法计算了1H NMR化学位移。利用GaussSum 3.0软件分析了标题分子的总态密度和部分态密度。在B3LYP/ 6-31G (d)和mPW1PW91/6-31G （d,p）水平上计算了分子的HOMO和LUMO能、HOMO-LUMO带隙和分子静电势面等电子性质。此外，进行了自然键轨道（NBO）分析，以研究分子内电荷转移、电子密度离域和分子内供体-受体相互作用。此外，为了更深入地了解分子的电子行为和潜在的非线性光学（NLO）性能，计算了关键的NLO参数，包括偶极矩、极化率和第一超极化率。计算结果与相应的实验值相吻合。

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引用次数: 0

A sol-gel fabrication, characterization, and boosted photocatalytic activity of a zinc-substituted nickel ferrite: RSM optimization study 锌取代镍铁氧体的溶胶-凝胶制备、表征和增强光催化活性：RSM优化研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-11-04 DOI: 10.1016/j.chphi.2025.100963

Safoura Sharafzadeh , Alireza Nezamzadeh–Ejhieh , Javad Zolgharnein

In the current project, to degrade metronidazole aqueous solution, NiFe₂O₄ and ZnFe₂O₄ nanophotocatalysts have been used individually and in combination. The sol-gel method was used for the synthesis of single and combined photocatalysts. To identify them, XRD, DRS, EDX, SEM, VSM, FT-IR and X-ray mapping methods were used. The Scherrer and Williamson-Hall models were used to calculate crystallite size. The values for the Scherrer formula are 20.5, 25.2 and 14.8 nm for zinc ferrite, nickel ferrite and zinc-substituted nickel ferrite, respectively, and 27.3, 26.5 and 20.4 nm by the Williamson-Hall formula. Band gap energies obtained from DRS are 1.59, 1.39 and 1.79 eV for Zn_0.75Ni_0.25Fe₂O₄, NiFe₂O₄ and ZnFe₂O_4, respectively. The proposed mechanism, due to the DRS result, is a p-n junction. EDX results showed that the distribution of components is homogeneous, also confirming the mole ratio of 1:3 for Zn: Ni in Zn_xNi_1-xFe₂O₄. VSM results confirm that all of the photocatalysts have magnetic properties. The magnetic properties, crystallite size, and lattice parameters were systematically analyzed, revealing that Zn substitution reduces saturation magnetization while influencing microstructural features. Among the photocatalysts tested, Zn_0.75Ni_0.25Fe₂O₄ showed the highest MZ degradation efficiency, attributed to enhanced e⁻/h⁺ separation. An acceptable value of R² (0.9816) for the quadratic model indicates good regression for the plot of predicted and experimental data. The highest degradation rate of metronidazole solution (86.4 %) was achieved under the following conditions: irradiation time: 70 min, pH: 5, metronidazole concentration: 5 mg/L, and dose of catalyst: 0.8 g/L.

在本项目中，分别使用了NiFe2O4和ZnFe2O4纳米光催化剂和复合光催化剂来降解甲硝唑水溶液。采用溶胶-凝胶法制备了单一光催化剂和组合光催化剂。采用XRD、DRS、EDX、SEM、VSM、FT-IR和x射线作图等方法进行鉴定。采用Scherrer和Williamson-Hall模型计算晶体尺寸。铁酸锌、铁酸镍和锌取代铁酸镍的Scherrer公式值分别为20.5、25.2和14.8 nm， Williamson-Hall公式值分别为27.3、26.5和20.4 nm。DRS得到Zn0.75Ni0.25Fe2O4、NiFe2O4和ZnFe2O4的带隙能分别为1.59、1.39和1.79 eV。由于DRS的结果，提出的机制是一个pn结。EDX结果表明，ZnxNi1-xFe2O4中各组分分布均匀，证实了ZnxNi1-xFe2O4中Zn: Ni的摩尔比为1:3。VSM结果证实了所有光催化剂都具有磁性。系统分析了磁性能、晶粒尺寸和晶格参数，发现Zn取代降低了饱和磁化强度，同时影响了微观结构特征。在所测试的光催化剂中，Zn0.75Ni0.25Fe2O4表现出最高的MZ降解效率，这是由于增强了e−/h+的分离。二次模型的R2（0.9816）为可接受值，表明预测数据和实验数据的图回归良好。在辐照时间为70 min、pH为5、甲硝唑浓度为5 mg/L、催化剂用量为0.8 g/L的条件下，甲硝唑溶液的最高降解率为86.4%。

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引用次数: 0

Advanced optical and gamma-ray shielding behavior of Bi2O3-doped molybdenum iron borosilicate glasses 掺bi2o3钼铁硼硅酸盐玻璃的先进光学和伽马射线屏蔽性能

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-11-01 DOI: 10.1016/j.chphi.2025.100962

Asmae Mimouni , Dalal Abdullah Aloraini , Ateyyah M. AlBaradi , Kh.S. Shaaban

Glasses with the structure 18SiO₂–42B₂O₃–13MoO₃–2Fe₂O₃-(25-x)Li₂O-xBi₂O₃, where x=(0, 2, 4, 8, and 10 mol. %) were synthesized. The density (ρ) increased systematically from 2.88 to 3.69 g/cm³ with the rise in Bi₂O₃ content. Their optical absorption properties were systematically investigated. In addition, the effect of structural modifications within the glass network was analyzed in detail, revealing how these changes contribute to the enhancement of the optical performance of the prepared glasses. The red shift in the absorption edge, along with the increased proportion of (NBOs), is considered the primary cause for the reduction in the optical band gap. Calculations of the optical band gap revealed a decreasing trend with increasing Bi₂O₃ content, indicating an increase in structural disorder. In the studied glass samples, the elastic moduli exhibit a decreasing trend with increasing Bi₂O₃ concentration. The shielding parameters against radiation were assessed. Results showed that the half-value layer (HVL) and mean free path (MFP) decreased progressively. The higher Bi₂O₃ content is responsible for its superior shielding performance. These findings demonstrate that the samples are effective radiation shielding materials.

合成了结构为18SiO2-42B2O3-13MoO3-2Fe2O3 -(25-x)Li2O-xBi2O3的玻璃，其中x=（0,2,4,8和10 mol. %）。随着Bi2O3含量的增加，密度（ρ）从2.88 g/cm3增加到3.69 g/cm3。系统地研究了它们的光吸收特性。此外，还详细分析了玻璃网络内部结构变化的影响，揭示了这些变化如何有助于提高所制备的玻璃的光学性能。吸收边的红移，以及（NBOs）比例的增加，被认为是光学带隙减小的主要原因。光学带隙的计算结果显示，随着Bi2O3含量的增加，光学带隙减小，表明结构无序性增加。在所研究的玻璃样品中，随着Bi2O3浓度的增加，弹性模量呈下降趋势。对辐射屏蔽参数进行了评估。结果表明，半值层（HVL）和平均自由程（MFP）逐渐减小。较高的Bi2O3含量是其优异屏蔽性能的原因。这些结果表明，样品是有效的辐射屏蔽材料。

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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 : 2025-10-28 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

Comprehensive DFT and NBO study of hydralazine adsorption on pristine and COOH-functionalized SWCNTs DFT和NBO综合研究了肼在原始和cooh功能化SWCNTs上的吸附

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-10-24 DOI: 10.1016/j.chphi.2025.100956

Kimia Maleki , Shahla Hamedani , Melina Shadi

The adsorption behavior of the vasodilator drug Hydralazine on pristine and COOH-functionalized single-walled carbon nanotubes (SWCNTs) has been investigated in this study using density functional theory (DFT) at the M06/6-31G* level. The electronic and thermodynamic properties were calculated based on optimized structures using Gaussian 09 software. The bonding analysis revealed that hydrogen bonding between Hydralazine and functionalized SWCNT (f-SWCNT), modified by the addition of a carboxyl group at one end, exhibits stronger adsorption of Hydralazine (−18.167 kcal/mol) compared to pristine SWCNT (−7.228 kcal/mol). The HOMO-LUMO gap decreased from 0.516 eV (pristine) to 0.433 eV (functionalized), indicating enhanced electronic interactions. Natural Bond Orbital (NBO) analysis confirmed stronger donor–acceptor charge transfer for f-SWCNT, while Atoms in Molecules (AIM) and NCI-RDG analysis indicated cooperative hydrogen-bonding and weak covalent contributions to the adsorption mechanism. Thermodynamic results (ΔH < 0, ΔG < 0) showed that the adsorption processes are spontaneous and exothermic, and the formed complexes are stable at standard conditions. These findings suggest that while both pristine and functionalized SWCNTs can act as effective adsorbents for Hydralazine, COOH-functionalized SWCNTs demonstrate superior adsorption capacity and potential as promising nanocarriers for drug delivery applications.

本研究利用密度泛函理论（DFT）在M06/6-31G*水平上研究了血管扩张剂药物Hydralazine在原始和cooh功能化单壁碳纳米管（SWCNTs）上的吸附行为。利用Gaussian 09软件对优化后的结构进行了电子性能和热力学性能计算。键合分析表明，在一端添加羧基修饰的Hydralazine和官能化SWCNT （f-SWCNT）之间的氢键对Hydralazine的吸附（−18.167 kcal/mol）比原始SWCNT（−7.228 kcal/mol）更强。HOMO-LUMO间隙从0.516 eV（原始）减小到0.433 eV（功能化），表明电子相互作用增强。自然键轨道（NBO）分析证实了f-SWCNT有较强的供体-受体电荷转移，而分子中原子（AIM）和NCI-RDG分析表明，协同氢键和弱共价对吸附机制有贡献。热力学结果（ΔH < 0， ΔG < 0）表明，吸附过程是自发的放热过程，形成的配合物在标准条件下稳定。这些发现表明，尽管原始的和功能化的SWCNTs都可以作为Hydralazine的有效吸附剂，但cooh功能化的SWCNTs表现出优越的吸附能力和作为药物递送纳米载体的潜力。

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引用次数: 0

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 : 2025-10-23 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

Physical, structural and opto-mechanical modifications in novel B2O3-CaO-ZnO-BaO-Dy2O3 glasses via BaO doping: Implications for gamma-ray shielding applications 通过BaO掺杂对新型B2O3-CaO-ZnO-BaO-Dy2O3玻璃进行物理、结构和光机械改性：对伽马射线屏蔽应用的影响

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-10-22 DOI: 10.1016/j.chphi.2025.100957

M.I. Sayyed , Shrikant Biradar , K.A. Mahmoud

In this investigation, a series of B₂O₃-based glasses with the formulation (78-y)B₂O₃–7CaO-14ZnO-yBaO-1Dy₂O₃ (y = 27, 30, 33 and 36 mol%) were synthesized via conventional melt-quenching to examine the influence of BaO on structural, mechanical, optical, and radiation shielding capabilities. Increasing BaO content altered the structure by replacing lighter B₂O₃ with heavier BaO, raising density (4.103 to 4.407 g/cm³) and reducing network connectivity, as shown by higher Ba ion concentration and shorter inter-ionic distances. Mechanically, the glasses exhibited reduced elastic moduli with increasing BaO content, as the bulk modulus decreased from 74.416 to 63.701 GPa and the shear modulus from 34.562 to 31.236 GPa, suggesting decreased rigidity. FTIR and UV–Visible absorption analyses revealed the formation of increased non-bridging oxygen sites, and redshift in the optical edge, indicating rising structural disorder. Consequently, the optical bandgap decreased (3.096 eV to 2.991 eV for direct and 2.865 to 2.698 eV for indirect transitions), while Urbach energy (0.176 to 0.224 eV) and refractive index (2.434 to 2.483) increased, revealing a shift toward a more polarizable and disordered network. Importantly, the radiation shielding efficiency improved with BaO enrichment due to increased density. The simulation and theoretical data showed good agreement, with a discrepancy of only ±1.5 %. The effective atomic number increased from 42.97 to 45.56, and the linear attenuation coefficient at 0.05 MeV rose from 24.06 to 30.97 cm^-1. The half-value layer at 15 MeV decreased from 5.42 to 4.69 cm, confirming better γ-ray attenuation with higher BaO content. These results show that the glasses, especially those with higher BaO (BCaD4), offer strong potential as gamma-ray shields while preserving optical clarity, mechanical strength, and structural integrity.

本研究通过常规熔淬法制备了一系列配方为（78-y） B2O3-7CaO-14ZnO-yBaO-1Dy2O3 （y = 27,30,33和36 mol%）的b2o3基玻璃，考察了BaO对玻璃结构、机械、光学和辐射屏蔽性能的影响。随着BaO含量的增加，结构发生了变化，较轻的B2O3被较重的BaO取代，密度（4.103 ~ 4.407 g/cm3）升高，网络连通性降低，表现为Ba离子浓度升高，离子间距离缩短。力学上，随着BaO含量的增加，玻璃的弹性模量降低，体积模量从74.416降至63.701 GPa，剪切模量从34.562降至31.236 GPa，表明玻璃的刚性降低。FTIR和uv -可见光吸收分析显示，非桥氧位增加，光学边缘红移，表明结构紊乱加剧。因此，光学带隙减小（直接跃迁为3.096 eV至2.991 eV，间接跃迁为2.865 eV至2.698 eV），而厄巴赫能量（0.176 eV至0.224 eV）和折射率（2.434 eV至2.483）增加，显示出向更极化和无序的网络转移。重要的是，辐射屏蔽效率随着BaO浓度的增加而提高。仿真结果与理论数据吻合较好，误差仅为±1.5%。有效原子序数由42.97增加到45.56,0.05 MeV下的线性衰减系数由24.06增加到30.97 cm-1。15 MeV下半值层由5.42 cm减小至4.69 cm，表明BaO含量越高，γ射线衰减越好。这些结果表明，这些玻璃，特别是那些具有较高BaO （BCaD4）的玻璃，在保持光学清晰度、机械强度和结构完整性的同时，具有很强的屏蔽伽马射线的潜力。

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引用次数: 0

Green synthesis of eco-friendly fluorescent carbon dots from Polyalthia longifolia leaves for enhanced photoactivated antimicrobial activity and biocompatibility 以长叶蓼叶为原料绿色合成环保荧光碳点，增强其光活性和生物相容性

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-10-21 DOI: 10.1016/j.chphi.2025.100955

Anisha Kaur Johl Pritam Singh , Mohd Adnan , Mitesh Patel , Sreenivasan Sasidharan

The threat of antibiotic-resistant pathogens has created an urgent demand for novel, and sustainable antimicrobial agents. Carbon dots (C-Dots), due to their unique physicochemical properties and ease of surface functionalization, have emerged as promising candidates in nanomedicine. This study focuses on the green synthesis of C-Dots using Polyalthia longifolia leaves, a medicinal plant known for its therapeutic properties, through a simple and cost-effective pyrolysis method. The synthesized C-Dots exhibited strong blue-green fluorescence under UV light, high water dispersibility, and a quantum yield of 8.88%. Physicochemical characterization using spectroscopic and microscopic techniques revealed that the C-Dots exhibited a predominantly spherical morphology, were nanoscale in size, negatively charged, and rich in functional groups such as hydroxyl (–OH), carboxyl (–CO), sulfonate (–SO), amine (–NH), and methyl (–CH), all of which contribute to their stability and bioactivity. The antimicrobial potential of the C-Dots was assessed against common bacterial and fungal pathogens using the Kirby-Bauer disk diffusion method, minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), and time-kill assays. Results indicated that the C-Dots possessed significant antibacterial activity, particularly against Staphylococcus aureus, with enhanced effects observed under photoactivation. Scanning electron microscopy (SEM) analysis confirmed the morphological damage to bacterial cells, supporting the observed antimicrobial effects. Additionally, the cytotoxicity of the C-Dots was evaluated using the MTT assay on HeLa cells, yielding an IC₅₀ value of 8.23 mg/mL, indicating good biocompatibility. Overall, this research demonstrates that green-synthesized C-Dots from P. longifolia leaves hold substantial promise as multifunctional nanomaterials for antimicrobial applications and potentially broader biomedical use, aligning with sustainable and eco-friendly approaches in nanotechnology.

耐抗生素病原体的威胁使人们迫切需要新型和可持续的抗微生物药物。碳点（C-Dots）由于其独特的物理化学性质和易于表面功能化，已成为纳米医学中有前途的候选材料。本研究以药用植物长叶蓼叶为原料，采用简单、经济的热解方法，绿色合成C-Dots。合成的C-Dots在紫外光下具有较强的蓝绿色荧光，水分散性好，量子产率为8.88%。利用光谱学和显微技术对C-Dots进行了物理化学表征，结果表明C-Dots主要呈球形，具有纳米级大小，带负电荷，富含羟基（-OH）、羧基（-CO）、磺酸基（-SO）、胺基（-NH）和甲基（-CH）等官能团，这些都有助于其稳定性和生物活性。采用Kirby-Bauer圆盘扩散法、最小抑菌浓度（MIC）、最小杀菌浓度（MBC）和时间测定法评估C-Dots对常见细菌和真菌病原体的抑菌潜力。结果表明，C-Dots具有明显的抑菌活性，尤其是对金黄色葡萄球菌的抑菌活性，且在光活化下抑菌效果增强。扫描电镜（SEM）分析证实了对细菌细胞的形态学损伤，支持了观察到的抗菌作用。此外，在HeLa细胞上使用MTT法评估了C-Dots的细胞毒性，IC₅0值为8.23 mg/mL，表明具有良好的生物相容性。总之，这项研究表明，绿色合成的C-Dots作为多功能纳米材料在抗菌应用和潜在的更广泛的生物医学应用方面具有巨大的前景，与纳米技术的可持续和生态友好方法相一致。

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