Journal of Cluster Science最新文献_第2页

Fruit Waste-derived Gold Nanoparticle-based Colorimetric Sensor for Efficient and Sustainable Detection of Diazinon in Food Matrices 基于水果垃圾衍生金纳米粒子的比色传感器用于食品基质中二嗪农的高效可持续检测

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03094-z

Shujat Ali, Xiaojing Chen, Ali Bahadur, Safura Bibi, Guangzao Huang, Xi Chen, Xie Zhonghao, Wen Shi, Shujaat Ahmad

{"title":"Fruit Waste-derived Gold Nanoparticle-based Colorimetric Sensor for Efficient and Sustainable Detection of Diazinon in Food Matrices","authors":"Shujat Ali, Xiaojing Chen, Ali Bahadur, Safura Bibi, Guangzao Huang, Xi Chen, Xie Zhonghao, Wen Shi, Shujaat Ahmad","doi":"10.1007/s10876-026-03094-z","DOIUrl":"10.1007/s10876-026-03094-z","url":null,"abstract":"<div><p>The dual challenge of ensuring food safety from hazardous pesticide residues and managing agricultural waste requires innovative and sustainable solutions. Current analytical methods for pesticide detection are often limited by complexity, high cost, and the use of toxic chemicals, which contradict the goal of promoting safety. This study pioneers a “waste-to-sensor” paradigm, reporting the valorization of watermelon peel waste for the one-step, completely green synthesis of gold nanoparticles (AuNPs@WEx). These sustainably derived nanoparticles function as a highly efficient colorimetric probe for the organophosphate pesticide diazinon (DZN). The sensing mechanism is based on DZN-induced nanoparticle aggregation, which triggers a distinct visual color change and a quantifiable decrease in the surface plasmon resonance signal. The method demonstrates excellent performance, with a linear response to DZN from 50 to 1000 ng/mL and a low detection limit of 44.74 ng/mL. Importantly, its practical utility was successfully validated in complex food matrices (broccoli and strawberry), achieving satisfactory analyte recoveries in the range of 87–104%. This work presents a significant advancement by transforming a zero-value byproduct into a powerful analytical tool, offering a rapid, cost-effective, and eco-friendly strategy for food contaminant monitoring that aligns with circular economy principles.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergistic Coupling of 2D MoS2 and NH2-MIL-68(In) via a Z-Scheme Heterojunction for Enhanced Visible-Light Photocatalytic Dye Degradation 二维MoS2和NH2-MIL-68（In）通过Z-Scheme异质结的协同耦合增强可见光光催化染料降解

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03089-w

Hanan H. Mohamed, Bahhaj Alshammari, Ibtisam Mousa

{"title":"Synergistic Coupling of 2D MoS2 and NH2-MIL-68(In) via a Z-Scheme Heterojunction for Enhanced Visible-Light Photocatalytic Dye Degradation","authors":"Hanan H. Mohamed, Bahhaj Alshammari, Ibtisam Mousa","doi":"10.1007/s10876-026-03089-w","DOIUrl":"10.1007/s10876-026-03089-w","url":null,"abstract":"<div><p>A MoS<sub>2</sub>/NH<sub>2</sub>–MIL-68(In) heterojunction nanocomposite was successfully synthesized for visible-light-driven photocatalytic degradation of methylene blue (MB). XRD confirmed the coexistence of hexagonal 2 H-MoS<sub>2</sub> and crystalline NH<sub>2</sub>–MIL-68(In), indicating successful heterojunction formation without structural damage. FTIR analysis verified the presence of coordinated carboxylate and amino functional groups, confirming structural integrity. SEM and EDS revealed a rod-like morphology with well-dispersed MoS<sub>2</sub> nanosheets on the MOF surface, enabling strong interfacial contact. UV–vis spectroscopy showed enhanced visible-light absorption and slight band gap reduction (2.84 to 2.76 eV), improving light utilization. Photocatalytic tests demonstrated that the 5% MoS<sub>2</sub>/NH<sub>2</sub>–MIL-68(In) composite achieved 99% MB degradation within 105 min, outperforming individual components. The reaction followed pseudo-first-order kinetics with a rate constant of 0.039 min⁻¹, three times higher than pure NH<sub>2</sub>–MIL-68(In). Radical scavenging experiments identified superoxide radicals (<sup>•</sup>O<sub>2</sub><sup>⁻</sup>) as the primary active species, indicating an electron-dominated mechanism. Enhanced performance is attributed to efficient charge separation via a Z-scheme heterojunction, promoting reactive oxygen species generation. The catalyst also showed excellent stability and reusability, highlighting its potential for wastewater treatment applications under visible light.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ag–MoO₃ Incorporated PVA Nanocomposite Thin Films for Enhanced Room-Temperature H₂S Gas Sensing Ag-MoO₃纳入PVA纳米复合薄膜增强室温H₂S气体传感

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03101-3

Mihaira H. Haddad, Maamon A. Farea, Najlaa D. Alharbi, Norliana Yusof

{"title":"Ag–MoO₃ Incorporated PVA Nanocomposite Thin Films for Enhanced Room-Temperature H₂S Gas Sensing","authors":"Mihaira H. Haddad, Maamon A. Farea, Najlaa D. Alharbi, Norliana Yusof","doi":"10.1007/s10876-026-03101-3","DOIUrl":"10.1007/s10876-026-03101-3","url":null,"abstract":"<div><p>The PVA/(Ag–MoO₃) nanocomposite films were fabricated and evaluated as room‑temperature chemiresistive sensors for hydrogen sulfide (H₂S). An Ag–MoO₃ hybrid filler was synthesized via an aqueous route and incorporated into poly (vinyl alcohol) (PVA) at 0–6 wt% Ag–MoO₃. All devices exhibited linear ohmic I–V behavior, and the composite conductivity increased relative to pure PVA due to percolative charge‑transport pathways. Dynamic sensing tests at room temperature (5–160 ppm H₂S) showed a monotonic, concentration‑dependent response. The 4 wt% Ag–MoO₃ composite delivered the best overall performance, reaching <span>(:S=210)</span> at 160 ppm with fast kinetics (t response/recovery ≈ 75/107 s), compared with pure PVA (94; 183/261 s). Although the 6 wt% Ag–MoO₃ film exhibited the shortest response time (57 s), its lower response and slower recovery (118 s) suggest partial agglomeration at high loading. The optimized sensor demonstrated strong selectivity for H₂S over CO, NH₃, NO₂, and CO₂ and maintained stable operation for 50 days with minimal drift. The enhanced performance is attributed to synergistic Ag–MoO₃ chemical/electronic sensitization, combined with increased polymer-free volume that accelerates gas diffusion, indicating strong potential for low-power H₂S monitoring platforms. The flexible free-standing PVA nanocomposite film offers compatibility with future flexible substrate integration.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT Calculations for Advanced Characterizations of Photocatalytic Systems: Charge Transfer Mechanism and Environmental Applications 用于光催化系统高级表征的DFT计算：电荷转移机制和环境应用

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03104-0

Zaid H. Jabbar, Bassim H. Graimed, Ayah A. Okab, Saad H. Ammar, Ali Majdi

{"title":"DFT Calculations for Advanced Characterizations of Photocatalytic Systems: Charge Transfer Mechanism and Environmental Applications","authors":"Zaid H. Jabbar, Bassim H. Graimed, Ayah A. Okab, Saad H. Ammar, Ali Majdi","doi":"10.1007/s10876-026-03104-0","DOIUrl":"10.1007/s10876-026-03104-0","url":null,"abstract":"<div><p>Density functional theory (DFT) has become an indispensable computational tool for unveiling the fundamental processes that govern photocatalysis. Despite the robust innovations in synthesis and experimental characterizations of photocatalysts, many difficulties have been observed in understanding electronic band structure, transfer mechanisms of photocarriers, surface interactions, and defect formation. DFT allows atomic detail in these reactions, making it possible to design photocatalysts in a rational manner. Besides, the multifaceted roles of DFT in the photocatalysis sector have been covered in this review. Firstly, theoretical DFT fundamentals such as exchange-correlation approximations, corrective approaches, limitations, and the best computational practices are discussed. We thereafter present the DFT-based band structure analysis, which considers the band alignment, density of states (DOS), and electronic transitions. Particular attention is paid to understanding the charge transfer dynamics by analyzing S-scheme and Z-scheme heterojunction systems, doping mechanisms, and defect engineering. This review also covers main photocatalytic applications, like CO<sub>2</sub> reduction, H<sub>2</sub>O<sub>2</sub> production, N<sub>2</sub> fixation, peroxymonosulfate (PMS) activation, H<sub>2</sub> production, and photocatalytic degradation pathways. By linking both theoretical guidance and experimental evidence, this review demonstrates DFT as a promising route to promote the development of photocatalyst materials to achieve sustainable environmental goals.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Green Synthesized Fe3O4/Ag Nanocomposite Conjugated with Crocin Stimulates Apoptosis in Colorectal Cancer Cell Line 绿色合成的Fe3O4/Ag纳米复合材料共轭藏红花素促进结直肠癌细胞凋亡

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03069-0

Ali Amini Kahrizsangi, Reza Yari, Ali Salehzadeh

{"title":"Green Synthesized Fe3O4/Ag Nanocomposite Conjugated with Crocin Stimulates Apoptosis in Colorectal Cancer Cell Line","authors":"Ali Amini Kahrizsangi, Reza Yari, Ali Salehzadeh","doi":"10.1007/s10876-026-03069-0","DOIUrl":"10.1007/s10876-026-03069-0","url":null,"abstract":"<div><p>Magnetic nanoparticles offer targeted delivery of anticancer agents, enhancing therapeutic efficacy and reducing off-target toxicity. In this study, we investigated the anticancer potential of a green-synthesized Fe<sub>3</sub>O<sub>4</sub>/Ag nanocomposite conjugated with Crocin (Fe<sub>3</sub>O<sub>4</sub>/Ag@Crocin) against colorectal cancer cells. The nanocomposite was synthesized using <i>Spirulina platensis</i> extract and functionalized with glucose to facilitate Crocin conjugation. Fourier-transform infrared spectroscopy, X-ray diffraction, brunauer–emmett–teller, vibrating-sample magnetometry, transmission electron microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, dynamic light scattering, zeta potential, and UV-Visible diffuse reflectance spectroscopy analyses confirmed the successful synthesis of spherical nanoparticles (35–70 nm), with a zeta potential of -47.7 mV and saturation magnetization of 32.7 emu/g. EDS confirmed expected elemental composition (Fe 48%, C 36.8%, O 14.8%, Ag 0.5%). In vitro cytotoxicity (MTT assay) revealed dose-dependent inhibition of HT-29 CRC cells with half-maximal inhibitory concentration (IC<sub>50</sub>) values of 157 µg/mL (24 h), while showing lower toxicity to normal human dermal fibroblast cells (IC<sub>50</sub>: 205 µg/mL at 24 h). Mechanistic studies revealed that the Fe<sub>3</sub>O<sub>4</sub>/Ag@Crocin system triggered a significant combined apoptosis rate of 32.17% and successfully arrested the HT-29 cell cycle at the G2/M (45.44%) and S (21.6%) phases, demonstrating a multi-pathway inhibitory effect. Crucially, the nanocomposite induced a 3.86-fold increase in intracellular reactive oxygen species levels, which served as a primary driver for its cytotoxic effects. These findings highlight the potential of Fe<sub>3</sub>O<sub>4</sub>/Ag@Crocin as a biocompatible and multifunctional nanoplatform for CRC therapy, leveraging magnetic targeting, ROS-mediated cytotoxicity, and apoptotic cell death induction.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Adsorption-Based Interpretation of QCM Responses for Divalent Metal Ion Sensing by MoS₂ Nanoflowers 基于吸附的MoS 2纳米花对二价金属离子传感QCM响应的解释

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03105-z

Ayşe Nur Şahin, Zeynep Güven Özdemir

{"title":"Adsorption-Based Interpretation of QCM Responses for Divalent Metal Ion Sensing by MoS₂ Nanoflowers","authors":"Ayşe Nur Şahin, Zeynep Güven Özdemir","doi":"10.1007/s10876-026-03105-z","DOIUrl":"10.1007/s10876-026-03105-z","url":null,"abstract":"<div><p>In this study, three-dimensional MoS₂ nanoflowers were synthesized and employed as the active sensing layer of a quartz crystal microbalance (QCM) platform for the detection of Ni²⁺, Cu²⁺, Mg²⁺, and Co²⁺ ions in aqueous media. The structural, morphological, chemical, and surface properties of the synthesized MoS₂ nanoflowers were characterized XRD, FESEM, FTIR, XPS, and BET analyses. XPS analysis further revealed the predominance of Mo⁴⁺ and S²⁻ species, supporting MoS₂ as the dominant surface chemical phase. The QCM sensor exhibited clear concentration-dependent frequency responses toward all investigated ions. The sensitivity followed the order Ni²⁺ > Cu²⁺ > Mg²⁺ > Co²⁺, whereas the calculated limit of detection (LoD) followed the order Co²⁺ < Cu²⁺ < Mg²⁺ < Ni²⁺, demonstrating that sensitivity and LoD are not necessarily inversely correlated. Adsorption kinetic analysis showed that the pseudo-second-order (PSO) model provided the best fit for all investigated ions (R² ≈ 0.999), indicating the important role of surface interactions in the adsorption process. Equilibrium adsorption was further evaluated using Langmuir, Freundlich, and Temkin models, with the Freundlich model providing a good description of the adsorption behavior and supporting the heterogeneous nature of the active sites on the MoS₂ surface. The distinctive contribution of this study is the integration of real-time QCM sensing with adsorption kinetic and equilibrium isotherm analyses, enabling the measured frequency responses to be interpreted in relation to the underlying ion–surface adsorption processes. In this context, this combined approach provides mechanistic insight into the relationship between dynamic sensing performance and adsorption behavior and demonstrates the potential of MoS₂ nanoflowers for divalent metal-ion sensing.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fabrication of Heterostructure Cu₂O@g-C₃N₄ with Enhanced Visible-Light Photocatalytic Activity and Stability for Methylene Blue Degradation 异质结构Cu₂O@g-C₃N₄对亚甲基蓝降解的可见光催化活性和稳定性增强

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03103-1

Shuhui Shi, Jianhua Wang

{"title":"Fabrication of Heterostructure Cu₂O@g-C₃N₄ with Enhanced Visible-Light Photocatalytic Activity and Stability for Methylene Blue Degradation","authors":"Shuhui Shi, Jianhua Wang","doi":"10.1007/s10876-026-03103-1","DOIUrl":"10.1007/s10876-026-03103-1","url":null,"abstract":"<div><p>Cu₂O@g-C₃N₄ heterostructures were fabricated on two-dimensional g-C₃N₄ via a hydrothermal method. The as-prepared samples were systematically characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). The results confirmed that Cu₂O nanoparticles were successfully and uniformly loaded on 2D g-C₃N₄ nanosheets, forming a stable p-n heterostructure. The photocatalytic activity of Cu₂O@g-C₃N₄ was evaluated by the visible-light-driven photodegradation of methylene blue (MB). The results showed that the photocatalytic performance was significantly enhanced compared with pure Cu₂O and g-C₃N₄. After 60 min of visible-light irradiation, the degradation efficiency increased from 55.12% to over 90% as the Cu₂O doping content rose from 0% to 4%, and the Cu₂O@g-C₃N₄-3% sample exhibited the highest efficiency of 96.70%. After five consecutive recycling runs, the degradation rate still remained at 97.1%, demonstrating excellent photocatalytic activity and stability. Free radical trapping experiments verified that hydroxyl radicals (•OH) were the main active species responsible for MB degradation. Photocatalytic mechanism analysis revealed that the built-in electric field of the p-n heterojunction promoted the efficient separation and directional migration of photogenerated electron-hole pairs, suppressed their recombination, and facilitated the generation of high-concentration •OH during the oxidative mineralization of MB.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Liposomal Camptothecin and its Derivatives: from Molecular Design to Clinical Nanomedicine 喜树碱脂质体及其衍生物：从分子设计到临床纳米医学

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-09-08 DOI: 10.1007/s10876-026-03102-2

Sofiane Fatmi, Hayet Ahlem Lezrag, Zahra Toutou, Lamia Taouzinet, Allaeddine Khellouf, Mokrane Iguerouada, Mohamed Skiba, Malika Lahiani-Skiba

{"title":"Liposomal Camptothecin and its Derivatives: from Molecular Design to Clinical Nanomedicine","authors":"Sofiane Fatmi, Hayet Ahlem Lezrag, Zahra Toutou, Lamia Taouzinet, Allaeddine Khellouf, Mokrane Iguerouada, Mohamed Skiba, Malika Lahiani-Skiba","doi":"10.1007/s10876-026-03102-2","DOIUrl":"10.1007/s10876-026-03102-2","url":null,"abstract":"<div><p>Camptothecin is one of the most potent inhibitors of DNA topoisomerase I ever discovered and represents a cornerstone scaffold for anticancer drug development. However, its clinical translation has historically been limited by extreme hydrophobicity and rapid hydrolysis of the lactone ring, resulting in poor stability and unfavorable pharmacokinetics. This review examines the evolution of camptothecin therapeutics from early water soluble derivatives to advanced nanoliposomal delivery systems. Particular attention is given to liposome engineering strategies that stabilize the lactone form, improve drug solubility, and enable controlled tumor targeted delivery. The clinically approved nanoliposomal irinotecan formulation ONIVYDE achieves optimized pharmacokinetics by prolonging systemic circulation and extending the half-life of its active metabolite SN-38 to approximately 48 h. Evidence from 152 studies published between 1966 and 2026 is analyzed, covering structure activity relationships, liposome design, scalable manufacturing approaches, and clinical validation including the NAPOLI trial. Liposomal camptothecin formulations represent a successful example of how nanotechnology can revitalize pharmacologically limited natural products. Emerging strategies, including : magnetic targeting, thermosensitive liposomes, and artificial intelligence–driven formulation design may significantly expand therapeutic windows. Integrating molecular pharmacology, and nanocarrier engineering is expected to further establish liposomal camptothecin therapeutics as versatile platform in modern cancer nanomedicine.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational Design of a Therapeutic Self-Assembled Peptide Nanovaccine Against Breast Cancer 治疗性乳腺癌自组装肽纳米疫苗的计算设计

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-08-27 DOI: 10.1007/s10876-026-03090-3

Bahareh Vakili, Younes Ghasemi, Mohammad Hossein Morowvat, Navid Nezafat, Manica Negahdaripour

{"title":"Computational Design of a Therapeutic Self-Assembled Peptide Nanovaccine Against Breast Cancer","authors":"Bahareh Vakili, Younes Ghasemi, Mohammad Hossein Morowvat, Navid Nezafat, Manica Negahdaripour","doi":"10.1007/s10876-026-03090-3","DOIUrl":"10.1007/s10876-026-03090-3","url":null,"abstract":"<div><p>Self-assembling peptide nanoparticles (SAPNs) have garnered substantial attention in vaccine development due to their intrinsic multivalency and their capacity to present antigens repeatedly. The current study used a comprehensive immunoinformatics approach to rationally design a SAPN-based vaccine against breast cancer in silico. Mucin-1 (MUC1), carcinoembryonic antigen (CEA), and epidermal growth factor receptor (EGFR) antigenic peptides were used to select high-affinity and immunodominant epitopes. To facilitate controlled nanoparticle assembly, trimeric and pentameric coiled-coil oligomerization domains were incorporated into the construct. To improve immune responses, LL37, as an immunomodulatory peptide and TLR3 signaling enhancer, was also included. The selected immunodominant epitopes were linked to the oligomerization domains using appropriately designed peptide linkers to ensure structural integrity and efficient antigen processing. Following rigorous refinement and validation, high-quality three-dimensional (3D) models of both monomeric and oligomeric structures were produced. Structural and immunological profiling based on computational simulations indicated that the engineered SAPN vaccine exhibits prominent immunological features associated with effective antitumor immunity. To confirm the immunogenicity and therapeutic efficacy of the suggested nanovaccine, comprehensive experimental validation through in vitro and in vivo investigations is necessary.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148823084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Clove Oil-based Nanoemulsion Co-loaded With Saquinavir, Ritonavir and Acyclovir for Enhanced Oral Pharmacokinetics and Brain Exposure in Herpes Simplex Encephalitis and NeuroAIDS 丁香油基纳米乳与沙奎那韦、利托那韦和阿昔洛韦共载增强单纯疱疹脑炎和神经艾滋病患者口服药代动力学和脑暴露

IF 4.1 4区化学

Journal of Cluster Science Pub Date : 2026-08-27 DOI: 10.1007/s10876-026-03093-0

Sahil Goswami, Ishrat Khan, Abdul Malik, Nikhat J Siddiqi, Mollina Kaul, Kishore Dhotre, Abdul Arif Khan, Anupam Mukherjee, Shobhit Kumar

{"title":"Clove Oil-based Nanoemulsion Co-loaded With Saquinavir, Ritonavir and Acyclovir for Enhanced Oral Pharmacokinetics and Brain Exposure in Herpes Simplex Encephalitis and NeuroAIDS","authors":"Sahil Goswami, Ishrat Khan, Abdul Malik, Nikhat J Siddiqi, Mollina Kaul, Kishore Dhotre, Abdul Arif Khan, Anupam Mukherjee, Shobhit Kumar","doi":"10.1007/s10876-026-03093-0","DOIUrl":"10.1007/s10876-026-03093-0","url":null,"abstract":"<div><p>The management of Herpes simplex virus (HSV) and human immunodeficiency virus (HIV) co-infection is severely hindered by the poor oral bioavailability and restricted blood-brain barrier (BBB) penetration of conventional antiviral therapies. In this study, a novel triple drug-loaded nanoemulsion containing saquinavir (SQV), ritonavir (RTV) and acyclovir (ACV) was developed and optimized using a Central Composite Rotatable Design (CCRD) to enhance systemic absorption and brain exposure. The formulation was prepared via ultrasonication and characterized for droplet size, zeta potential, and rheological properties. The optimized nanoemulsion exhibited favorable physicochemical characteristics, including nanometric droplet size, acceptable size distribution, high transparency, and good stability. In vitro release (<i>p</i> < 0.0001) and ex vivo permeation studies (<i>p</i> < 0.05) demonstrated significantly higher drug flux compared to the drug suspension. Pharmacokinetic profiling in Wistar rats confirmed a prominent increase in systemic exposure (<i>p</i> < 0.001). The nanoemulsion also significantly increased drug concentrations in brain tissue compared with the corresponding suspension formulation (<i>p</i> < 0.001), indicating enhanced brain exposure of all three antiviral agents. These findings suggest that the triple drug-loaded nanoemulsion represents a promising oral delivery platform improves the pharmacokinetic performance and brain exposure of antiviral agents, with potential application in the management of HIV-1 and HSV co-infections.</p></div>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":"37 6","pages":""},"PeriodicalIF":4.1,"publicationDate":"2026-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148823163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0