Results in Chemistry最新文献_第7页

Identification of selective protease inhibitors by using virtual screening, molecular dynamics simulation for SARS CoV-2 papain-like protease 虚拟筛选筛选选择性蛋白酶抑制剂，SARS CoV-2木瓜蛋白酶分子动力学模拟

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102851

Habibullah Khalilullah, Saud Saleh Al-harbi

The global COVID-19 pandemic has highlighted the urgent need for effective vaccines and drugs. Encouraging developments has been made in the development of small molecule inhibitors of SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase. However, PLpro protein represents an attractive drug target and its multiple roles in infectious diseases. PLpro is not only involved in the separation of bacterial polyproteins, but also in the regulation of the immune system. In the present study, we have carried virtual screening of ChemDiv protease specific inhibitor database. From screening and analysis, four potent molecules were identified which have strong binding with PLpro active site. Molecular dynamics (MD) simulations were conducted on the selected compounds to elucidate the conformational changes within the docked complex. Virtual screening and subsequent MD simulations trajectories have revealed robust binding interactions between the M1, M2, and M3 molecules and PLpro. These findings were compared to those of VIR250 from crystal structure and known inhibitor M5 molecules. Additionally, MMPBSA calculations have indicated significant binding free energies. The structural analysis of the target protein, coupled with the identification of novel molecules M1 and M2, promises to make significant contributions to the development of potential drugs against SARS-CoV-2 infection.

2019冠状病毒病全球大流行凸显了对有效疫苗和药物的迫切需求。在SARS-CoV-2主要蛋白酶（Mpro）和RNA依赖性RNA聚合酶的小分子抑制剂的开发方面取得了令人鼓舞的进展。然而，PLpro蛋白代表了一个有吸引力的药物靶点及其在感染性疾病中的多重作用。PLpro不仅参与细菌多蛋白的分离，还参与免疫系统的调节。本研究对ChemDiv蛋白酶特异性抑制剂数据库进行了虚拟筛选。通过筛选和分析，鉴定出4个与PLpro活性位点结合较强的强效分子。对所选化合物进行了分子动力学（MD）模拟，以阐明对接物内部的构象变化。虚拟筛选和随后的MD模拟轨迹显示，M1、M2和M3分子与PLpro之间存在强大的结合相互作用。这些发现与VIR250的晶体结构和已知抑制剂M5分子的结果进行了比较。此外，MMPBSA计算表明了显著的束缚自由能。靶蛋白的结构分析，加上新分子M1和M2的鉴定，有望为开发抗SARS-CoV-2感染的潜在药物做出重大贡献。

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引用次数: 0

Recent advances in nanoparticle-based approaches for the treatment of multiple myeloma 纳米颗粒治疗多发性骨髓瘤的最新进展

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102849

Madalina Oprea , Stefan Ioan Voicu , Mariana Ionita

Multiple myeloma is a type of malignancy located at the bone marrow level, mainly affecting the white blood cells. As the illness progresses, it can lead to several complications such as osteoclastic bone lesions, leukopenia, anemia, hypercalcemia, and blood hyper viscosity. Because the bone marrow is a complex microenvironment, delivering drugs at the affected area is difficult and, in most cases, several abnormal cells survive the first line of treatment, thus leading to tumor recurrence. Therefore, there is a great necessity to develop effective delivery vehicles that can navigate this complex microenvironment and successfully reach multiple myeloma cells. A solution to this issue is represented by nanoparticle-based carriers, established tools that ensure improved cellular uptake of drugs with low solubility, controlled drug delivery to a specific site, increased drug bioavailability and chemical stability. Moreover, some of the therapeutic agents used in chemotherapy are associated with severe systemic side effects that can be avoided using these nanosized carriers. This review describes the currently used therapeutic agents for MM treatment, and the latest findings in the field such as CAR-T-cells and CELMoDs. The manuscript also highlights the developments regarding polymeric, lipidic, carbon and inorganic nanoparticles-based delivery systems for multiple myeloma therapeutics, the modification methods used to induce novel functionalities to the nanoparticles, the advantages of these carriers but also their limitations and future perspectives regarding the challenges associated with their progress from research to clinical practice.

多发性骨髓瘤是一种位于骨髓水平的恶性肿瘤，主要影响白细胞。随着病情的发展，它会导致一些并发症，如破骨性骨损伤、白细胞减少、贫血、高钙血症和血液高粘度。由于骨髓是一个复杂的微环境，将药物输送到受影响的区域是困难的，在大多数情况下，一些异常细胞在一线治疗中存活下来，从而导致肿瘤复发。因此，有必要开发有效的递送载体，以导航这种复杂的微环境并成功到达多发性骨髓瘤细胞。这一问题的解决方案是基于纳米颗粒的载体，已建立的工具可以确保提高低溶解度药物的细胞摄取，控制药物递送到特定部位，提高药物的生物利用度和化学稳定性。此外，化疗中使用的一些治疗药物与严重的全身副作用有关，使用这些纳米载体可以避免这些副作用。本文综述了目前用于MM治疗的药物，以及该领域的最新发现，如car - t细胞和celmod。该手稿还强调了用于多发性骨髓瘤治疗的聚合物、脂质、碳和无机纳米颗粒为基础的递送系统的发展，用于诱导纳米颗粒新功能的修饰方法，这些载体的优点，以及它们从研究到临床实践的进展中所面临的挑战。

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引用次数: 0

Evaluation of alternative safe nucleic acid staining dyes for DNA quantification with a qubit Fluorometer 用量子比特荧光计定量DNA的安全核酸染色染料的评价

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102845

Pan Wang , Hongbin Liang , Guancun Hao , Yinjia Wang , Li Wang , Don Leigh , Wei Wei

Some of the common dyes used for DNA visualization are known for their potential to cause teratogenic and mutagenic effects. Although safer alternatives are widely available, cost-effective, eco-friendly DNA quantification techniques remain underutilized in some biolabs. This study evaluated nine safe staining dyes for DNA quantification using the common Qubit fluorometer to reduce costs in an environmentally friendly DNA assay. We investigated the effects of dye concentration on sensitivity and the dynamic range for various amounts of DNA. Two quantification assays were developed that were high-sensitivity or broad-range for DNA quantification. With the optimized dyes and protocols, the developed methods achieved sensitivity levels comparable to the Qubit dsDNA BR (Broad Range, 2–1000 ng) Assay Kit and the Qubit dsDNA HS (High Sensitivity, 0.2–100 ng) Assay Kit at reduced cost. The results presented here provide an alternative, low-cost fluorometric assay for DNA quantification using available fluorometers. With a cost per sample of less than a cent, this approach is highly advantageous for resource-limited settings and low-budget laboratories.

一些用于DNA可视化的常见染料因其潜在的致畸和致突变作用而闻名。尽管更安全的替代品广泛可用，但成本效益高、环保的DNA定量技术在一些生物实验室中仍未得到充分利用。本研究评估了使用普通量子比特荧光仪进行DNA定量的九种安全染色染料，以降低环境友好型DNA测定的成本。我们研究了染料浓度对灵敏度的影响和不同数量DNA的动态范围。开发了两种高灵敏度或宽范围的DNA定量分析方法。通过优化的染料和方案，开发的方法在降低成本的情况下获得了与Qubit dsDNA BR（宽范围，2-1000 ng）检测试剂盒和Qubit dsDNA HS（高灵敏度，0.2-100 ng）检测试剂盒相当的灵敏度水平。这里提出的结果提供了一种替代，低成本的荧光测定DNA定量使用现有的荧光仪。由于每个样品的成本不到一美分，这种方法对资源有限的环境和低预算的实验室非常有利。

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引用次数: 0

Research on the synthesis and properties of 2,4,6,8-Tetranitro naphthalene-1,5-diol and its three salts 2,4,6,8-四硝基萘-1,5-二醇及其三种盐类的合成与性质研究

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102869

Xingcheng zhang , Saipei Guo , Lianghan Shi , Wenxiang Hu , Qiuju zhou , Lingyun Zheng

2,4,6,8-tetranitronaphthalene-1,5-diol (4) and its three nitrogen-containing salts were synthesized. These energetic compounds were synthesized and characterized for the first time using multi-nuclear magnetic resonance spectroscopy, elemental analysis, and differential scanning calorimetry (TG-DSC). The crystal structure of compound 4 and its ammonium salt was determined using single-crystal X-ray diffraction at room temperature. Heats of formation (HOF) for the solid phase were calculated using the Gaussian software. Detonation parameters were estimated using the Explo5(V6.05.02)program. The sensitivities to impact and friction were also evaluated. The thermal decomposition temperature, densities, detonation velocities, detonation pressures, and impulse sensitivity values of these salts range from 233.9 to 269.6 °C, 1.75 to 1.83 g cm⁻³, 7474 to 7864 m s⁻¹, 23.1 to 26.5 GPa, and 26 to 30 J, respectively.

合成了2,4,6,8-四硝基萘-1,5-二醇(4)及其三种含氮盐。这些含能化合物首次通过多核磁共振波谱、元素分析和差示扫描量热法（TG-DSC）进行了合成和表征。用单晶x射线衍射法在室温下测定了化合物4及其铵盐的晶体结构。采用高斯软件计算了固相的生成热（HOF）。使用Explo5（V6.05.02）程序估计爆轰参数。对冲击和摩擦的敏感性也进行了评估。这些盐的热分解温度、密度、爆轰速度、爆轰压力和脉冲灵敏度分别为233.9 ~ 269.6°C、1.75 ~ 1.83 g cm−3、7474 ~ 7864 m s−1、23.1 ~ 26.5 GPa和26 ~ 30 J。

引用次数: 0

Synergistic effects of nanosized CuCo2O4/CuO with carboneous materials: A comparative study on an innovative ternary nanocomposite with enhanced electrochemical performance for supercapacitor application 纳米cuo2o4 /CuO与碳质材料的协同效应：一种新型三元纳米复合材料的超级电容器应用对比研究

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102911

Farzad Haghjou , Mehdi Shabani-Nooshabadi , Hanieh Ansarinejad

Combining metal oxides with carbon-based materials is introduced as an up-and-coming candidate for use in electrochemical supercapacitor applications due to their superior properties and synergistic effects. In this study, nano-scaled CuCo₂O₄/CuO (CCO/CO) compound is fabricated via hydrothermal route, followed by calcination treatment. In the next step, as-synthesized CCO/CO nanostructures are composited with various dosages of carbon nanotubes (CCO.CO/CNT) under mild hydrothermal condition. Also, to achieve CuCo₂O₄/CuO/NrGO (CCO/CO/NrGO) nanocomposites, a hydrothermal process was used in presence of constant amount of graphene oxide and different amount of CCO/CO nanostructures and urea. Physicochemical properties of as-fabricated products are studied by a series technologies such as Fourier transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), energy dispersive x-ray (EDX), electron microscopy (TEM), thermogravimetric analysis (TGA), N₂ adsorption-desorption measurement (BET) and X-ray diffraction (XRD). Electrochemical properties of CCO/CO, CCO/CO/NrGO and CCO/CO/CNT electrodes are investigated and compared by cyclic voltammetry (CV), constant current charge-discharge (GCD) and electrochemical impedance spectroscopy (EIS) analysis. Nano-scaled CCO/CO with optimum percentage of 29 % CNT shows the highest specific capacitance of 341.82 F g⁻¹ compared to CCO/CO (163.64 Fg⁻¹) and optimum CCO/CO/NrGO 1:2 (174.55 F g⁻¹) at 2 Ag⁻¹. After 1000 continuous CV cycles, 87.65 % of the initial capacitance of CCO/CO/CNT 29 % was retained. While, for CCO/CO/NrGO and CCO/CO this value was about 86.02 % and 72.24 %, respectively. This superior electrochemical behavior is mainly due to synergistic effect between each component of final nanocomposites, increasing surface area and boosting ion transport during charge-discharge process. This result highlighted the use of CCO/CO/CNT 29 % nanocomposites as a high-performance supercapacitor electrode, suggesting promising approaches for the future of electrochemical energy storage systems.

将金属氧化物与碳基材料结合，由于其优异的性能和协同效应，被认为是电化学超级电容器应用的一个很有前途的候选材料。本研究采用水热法制备纳米cuo2o4 /CuO （CCO/CO）化合物，并对其进行煅烧处理。下一步，在温和的水热条件下，用不同剂量的碳纳米管（CCO.CO/CNT）合成合成的CCO/CO纳米结构。同时，采用水热法制备了等量氧化石墨烯、不同量CCO/CO纳米结构和尿素，制备了CuCo2O4/CuO/NrGO （CCO/CO/NrGO）纳米复合物。采用傅里叶变换红外（FT-IR）、场发射扫描电镜（FE-SEM）、能量色散x射线（EDX）、电子显微镜（TEM）、热重分析（TGA）、N2吸附-解吸测量（BET）和x射线衍射（XRD）等一系列技术对制备产物的理化性质进行了研究。采用循环伏安法（CV）、恒流充放电法（GCD）和电化学阻抗谱法（EIS）对CCO/CO、CCO/CO/NrGO和CCO/CO/CNT电极的电化学性能进行了研究和比较。当碳纳米管含量为29%时，CCO/CO的比电容最高，为341.82 Fg−1，高于CCO/CO （163.64 Fg−1）和最佳CCO/CO/NrGO 1:2 （174.55 Fg−1）。经过1000次连续CV循环后，CCO/CO/CNT的初始电容保留了87.65%。而对于CCO/CO/NrGO和CCO/CO，该值分别为86.02%和72.24%。这种优异的电化学性能主要是由于最终纳米复合材料各组分之间的协同作用，增加了表面积，促进了充放电过程中离子的传输。这一结果突出了CCO/CO/CNT 29%纳米复合材料作为高性能超级电容器电极的使用，为电化学储能系统的未来提供了有前途的方法。

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引用次数: 0

Structure–Electronic property relationship in M–C2B9H11 complexes (M = Fe, Co, Ni, Cu): Toward efficient water-splitting electrocatalysts M - c2b9h11配合物（M = Fe, Co, Ni, Cu）的结构-电子性质关系：高效水分解电催化剂

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102847

Nasim Hassani , Farbod Sadeghi

This study presents a comprehensive first-principles investigation of the structural, electronic, and catalytic properties of a class of boron-rich clusters, M–C

_{2}

B₉H₁₁ (M = Fe, Co, Ni, Cu), derived from crystalline B₁₂ and C

_{2}

B₁₀ frameworks. Transition metal substitution in boron clusters causes structural distortion from rectangular to rhombic unit cells and transforms the material from a non-magnetic semiconductor to a metallic magnetic state driven by metal

d

-orbitals. The hydrogen-passivated clusters were further evaluated for electrocatalytic activity toward water splitting. Oxygen evolution reaction (OER) studies indicate that all clusters follow a four-electron transfer mechanism with Co–C

_{2}

B₉H₁₁ exhibiting the lowest overpotential (0.22 V), reflecting superior activity. Hydrogen evolution reaction (HER) analysis reveals a Volmer–Heyrovsky mechanism as the dominant pathway, with Ni- and Cu-based clusters demonstrating favorable hydrogen adsorption and desorption energetics. Water adsorption energies corroborate the catalytic trends, with Ni- and Fe-based clusters showing stronger H

_{2}

O binding. These results establish a clear structure–property–activity relationship and identify Co– and Ni–substituted boron clusters as promising molecular electrocatalysts for overall water splitting.

本研究对一类富硼簇M - c2b9h11 （M = Fe, Co, Ni, Cu）的结构、电子和催化性能进行了全面的第一性原理研究，该簇来源于晶体B12和C2B10框架。硼团簇中的过渡金属取代引起从矩形到菱形单元胞的结构畸变，并将材料从非磁性半导体转变为由金属d轨道驱动的金属磁性态。进一步评价了氢钝化团簇对水裂解的电催化活性。氧析反应（OER）研究表明，所有簇均遵循四电子传递机制，其中Co-C2B9H11的过电位最低（0.22 V），反映出优异的活性。析氢反应（HER）分析表明，Volmer-Heyrovsky机制是主要途径，Ni和cu基簇具有良好的氢吸附和解吸能量。水吸附能证实了催化趋势，Ni和fe基簇表现出更强的H2O结合。这些结果建立了清晰的结构-性能-活性关系，并确定了Co -和ni -取代硼簇是很有前途的分子电催化剂。

{"title":"Structure–Electronic property relationship in M–C2B9H11 complexes (M = Fe, Co, Ni, Cu): Toward efficient water-splitting electrocatalysts","authors":"Nasim Hassani , Farbod Sadeghi","doi":"10.1016/j.rechem.2025.102847","DOIUrl":"10.1016/j.rechem.2025.102847","url":null,"abstract":"<div><div>This study presents a comprehensive first-principles investigation of the structural, electronic, and catalytic properties of a class of boron-rich clusters, M–C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>B<sub>9</sub>H<sub>11</sub> (M = Fe, Co, Ni, Cu), derived from crystalline B<sub>12</sub> and C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>B<sub>10</sub> frameworks. Transition metal substitution in boron clusters causes structural distortion from rectangular to rhombic unit cells and transforms the material from a non-magnetic semiconductor to a metallic magnetic state driven by metal <span><math><mi>d</mi></math></span>-orbitals. The hydrogen-passivated clusters were further evaluated for electrocatalytic activity toward water splitting. Oxygen evolution reaction (OER) studies indicate that all clusters follow a four-electron transfer mechanism with Co–C<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>B<sub>9</sub>H<sub>11</sub> exhibiting the lowest overpotential (0.22V), reflecting superior activity. Hydrogen evolution reaction (HER) analysis reveals a Volmer–Heyrovsky mechanism as the dominant pathway, with Ni- and Cu-based clusters demonstrating favorable hydrogen adsorption and desorption energetics. Water adsorption energies corroborate the catalytic trends, with Ni- and Fe-based clusters showing stronger H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O binding. These results establish a clear structure–property–activity relationship and identify Co– and Ni–substituted boron clusters as promising molecular electrocatalysts for overall water splitting.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102847"},"PeriodicalIF":4.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145462735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A systematic review on calothrixins: potential cyanobacterial metabolites from chemistry to pharmacological properties, synergism and safety aspects 从化学到药理学、协同作用和安全性等方面对钙思草毒素的潜在蓝藻代谢产物进行了系统综述

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102844

Abhishek Chauhan , Vinay Mohan Pathak , Ritu Chauhan , Seeta Dewali , Satpal Singh Bisht , Neelesh Babu , Anuj Ranjan , Naveen Chandra Joshi , Laurent Dufossé

Calothrixins, bioactive secondary metabolites derived from the cyanobacterium Calothrix, have gained significant interest owing to its wide range of pharmacological properties. Anti-cancer, antimicrobial, antidiabetic and other therapeutic properties of this compound make it novel and unique. In the present article, the existing knowledge pertaining to the pharmacological properties of the calothrixins has been compiled based on its studies.

Calothrixins A and B have been reported to be cytotoxic against a wide variety of cancer cell lines, especially the breast, lung, and colon cancer cell lines, by DNA intercalation leading to apoptosis. In combination with other drugs, the efficiency of treatment and the reduction of harmful side effects have also been enhanced by overcoming drug resistance. In addition to its anticancer properties, calothrixins are promising broad-spectrum antibacterial and antifungal agents for use in the treatment of antibiotic-resistant infections. These molecules have recently been prepared by advances in synthetic chemistry, which reveal its characteristic polycyclic structures and the reactivity confirming its biological activity.

In this review, an insightful discussion has been provided on improving the calothrixins delivery and efficacy using nanotechnology, along with safety concerns due to its toxicity and pro-oxidant activity. To infer, calothrixin compounds are promising in pharmacological and drug development, which would enable multifaceted approaches toward the development of novel medications against various health challenges.

钙thrixins是蓝藻钙thrix的次生代谢产物，由于其广泛的药理特性而引起了人们的极大兴趣。该化合物的抗癌、抗菌、抗糖尿病等治疗特性使其新颖独特。在本文中，现有的知识有关钙激红素的药理性质的研究已经汇编。钙草毒素A和钙草毒素B已被报道对多种癌症细胞系，特别是乳腺癌、肺癌和结肠癌细胞系具有细胞毒性，通过DNA嵌入导致细胞凋亡。与其他药物联合使用，克服了耐药性，提高了治疗效率，减少了有害副作用。除了它的抗癌特性，钙霉素是很有前途的广谱抗菌和抗真菌剂，用于治疗抗生素耐药感染。近年来，随着合成化学的进展，这些分子被制备出来，揭示了其特有的多环结构和反应性，证实了其生物活性。在这篇综述中，本文就利用纳米技术改善钙激菌素的传递和功效，以及由于其毒性和促氧化活性而引起的安全问题进行了深入的讨论。综上所述，钙thrixin化合物在药理学和药物开发方面具有广阔的前景，这将使开发针对各种健康挑战的新型药物成为可能。

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引用次数: 0

Green synthesis of silver-zinc oxide/ almond shells composite: characterization and optimized photocatalytic degradation of organic pollutants 银氧化锌/杏仁壳复合材料的绿色合成：表征及其光催化降解有机污染物的优化

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102852

H. Boulika , M. Hajji Nabih , Z. Chiki , M. Boutouil , N. Idrissi Kandri , A. Zerouale

A simple and efficient in-situ method for synthesizing a highly porous activated carbon composite from almond shells with enhanced photocatalytic activity has been developed. The composite materials, consisting of Ag–ZnO embedded in activated carbon (Ag–ZnO/AS−1.R, Ag–ZnO/AS-1, Ag–ZnO/AS-2, Ag–ZnO/AS-3), were thoroughly characterized using X-ray Diffraction (XRD), Energy-Dispersive X-ray coupled Scanning Electron Microscopy (EDX–SEM), Infrared (IR) Spectroscopy, Diffuse Reflectance UV–Vis Spectroscopy (DRS), Zeta Potential analysis, and Thermogravimetric Analysis (TGA). This study highlights the novel use of almond shell waste as a sustainable carbon support integrated with Ag–ZnO for efficient photocatalytic degradation of Methyl Red (MR) under visible light. Optimization of the photocatalytic degradation process was carried out using a Box–Behnken design, investigating the effects of pH, H₂O₂ concentration, and dye concentration on degradation efficiency. Under optimal conditions, 99 ± 1 % (n = 3) of MR mineralization was achieved within 2 h. The composite retained a high photocatalytic efficiency of 97 ± 1 % after six reuse cycles, demonstrating excellent stability and reusability. The high efficiency is attributed to the uniform dispersion of Ag and ZnO nanoparticles within the activated carbon matrix, which promotes strong interfacial contact, efficient charge separation, and enhanced visible-light absorption. The composite exhibited a narrow optical bandgap of 1.78 eV, consistent with its superior photocatalytic activity under visible light. The innovative integration of almond waste-derived activated carbon with Ag–ZnO provides an eco-friendly and sustainable approach for the removal of organic pollutants from wastewater, demonstrating the dual benefits of waste valorization and environmental remediation.

研究了一种简单高效的以杏仁壳为原料原位合成具有增强光催化活性的高孔活性炭复合材料的方法。该复合材料由包埋在活性炭（Ag-ZnO /AS - 1）中的Ag-ZnO组成。利用x射线衍射（XRD）、能量色散x射线耦合扫描电镜（EDX-SEM）、红外光谱（IR）、漫反射紫外-可见光谱（DRS）、Zeta电位分析和热重分析（TGA）对Ag-ZnO /AS-1、Ag-ZnO /AS-2、Ag-ZnO /AS-3进行了表征。本研究强调了杏仁壳废料作为可持续碳载体与Ag-ZnO的结合，在可见光下有效光催化降解甲基红（MR）的新用途。采用Box-Behnken设计优化光催化降解工艺，考察pH、h2o2浓度和染料浓度对降解效率的影响。在最佳条件下，2 h内MR矿化率可达99±1% （n = 3）。该复合材料在重复使用6次后仍保持了97±1%的高光催化效率，表现出良好的稳定性和可重复使用性。Ag和ZnO纳米颗粒均匀地分散在活性炭基体中，促进了强的界面接触，有效的电荷分离，增强了可见光吸收。该复合材料具有1.78 eV的窄带隙，在可见光下具有良好的光催化活性。杏渣活性炭与Ag-ZnO的创新结合为去除废水中的有机污染物提供了一种环保和可持续的方法，展示了废物增值和环境修复的双重效益。

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引用次数: 0

Evaluation of cytotoxic and antibacterial activities of multiple compound groups against A549 lung cancer cells and clinically relevant Bacteria 多化合物组对A549肺癌细胞及临床相关细菌的细胞毒及抑菌活性评价

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102863

Deepak Kumar , Mukesh Jangir , Girish Chandra , Vivek Yadav , Vishal Sharma

A novel series of 1,2,4-oxadiazole derivatives was synthesized and evaluated for antibacterial and anticancer activities. Antibacterial effects were tested against Enterococcus faecalis and Pseudomonas aeruginosa using broth dilution assays. Compounds 5a, 5h, 5l, and 5m showed notable activity against E. faecalis (MIC = 250 μg/mL), and most derivatives were similarly active against P. aeruginosa. All active compounds exhibited bactericidal effects (MBC = 1 mg/mL). Cytotoxic evaluation against A549 lung cancer cells revealed dose-dependent inhibition, with compound 5e showing the highest potency (IC₅₀ = 34.45 μM). Molecular docking against protein 3OW4 supported these results, as 5e showed the best binding score (−7.409) and key interactions with LYS179 and ALA230. These findings highlight 1,2,4-oxadiazoles as promising dual-function antibacterial and anticancer candidates.

合成了一系列新的1,2,4-恶二唑衍生物，并对其抑菌和抗癌活性进行了评价。采用肉汤稀释法对粪肠球菌和铜绿假单胞菌进行抑菌试验。化合物5a、5h、5l和5m对粪肠球菌（E. faecalis）具有显著的抑制活性（MIC = 250 μg/mL），大部分衍生物对铜绿假单胞菌（P. aeruginosa）具有相似的抑制活性。所有活性化合物均表现出杀菌作用（MBC = 1 mg/mL）。对A549肺癌细胞的细胞毒性评估显示出剂量依赖性抑制，化合物5e显示出最高效力（IC₅₀= 34.45 μM）。与蛋白3OW4的分子对接支持了这些结果，因为5e的结合得分最高（−7.409），并且与LYS179和ALA230具有关键的相互作用。这些发现突出了1,2,4-恶二唑作为有前景的双功能抗菌和抗癌候选者。

引用次数: 0

Experimental and theoretical study on the thermal stability and pyrolysis mechanism of HCFO-1233 yd.(Z) hcfo - 1233yd热稳定性及热解机理的实验与理论研究

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-11-01 DOI: 10.1016/j.rechem.2025.102829

Zhang Dongxin , Ouyang Hongsheng , Sun Xiang , Xu zheng , Fu lichen , Yan hongfei , Guo zhikai , Jiang Jintian

The thermal stability and decomposition mechanism of (Z)-1,1,1-trifluoro-3-chloroprop-2-ene (HCFO-1233 yd.(Z)) were systematically investigated through combined theoretical and experimental approaches. The thermal decomposition of HCFO-1233 yd.(Z) proceeds predominantly through homolytic bond cleavage, radical abstraction, intermediate decomposition, and radical recombination, with oxidative decomposition representing the thermodynamically favored pathway. The primary decomposition products consist of two structural isomers with the molecular formula C3F3H2OCl.

采用理论和实验相结合的方法系统研究了(Z)-1,1,1-三氟-3-氯丙烯（HCFO-1233 yd.(Z)）的热稳定性和分解机理。HCFO-1233 yd.(Z)的热分解主要通过均裂键裂解、自由基提取、中间分解和自由基重组等途径进行，其中氧化分解是热力学上较有利的途径。初级分解产物由分子式为C3F3H2OCl的两种结构异构体组成。

引用次数: 0