Chemical Physics Impact最新文献

{"title":"Unveiling the role of Corallocarpus epigeous leaf extract on electrochemical properties of CoWO4 for supercapacitor applications","authors":"S. Ramamoorthy ,&nbsp;D. Senthil Kumar ,&nbsp;Ummar Pasha Shaik ,&nbsp;S. Surendhiran ,&nbsp;B. Vikram Babu","doi":"10.1016/j.chphi.2025.100940","DOIUrl":"10.1016/j.chphi.2025.100940","url":null,"abstract":"<div><div>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 <em>Corallocarpus epigeous</em> 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 <em>Corallocarpus epigeous</em> assisted synthesis as a sustainable approach for developing high-performance electrode materials intended for supercapacitor applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100940"},"PeriodicalIF":4.3,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044572","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}

{"title":"Eco-friendly synthesis and photocatalytic application of rGO-MgO nanocomposites for eosin Y dye degradation","authors":"Nethra Kuruthukulangara ,&nbsp;D. Thirumalai ,&nbsp;I.V. Asharani","doi":"10.1016/j.chphi.2025.100939","DOIUrl":"10.1016/j.chphi.2025.100939","url":null,"abstract":"<div><div>Reduced graphene oxide-magnesium oxide nanocomposites (rGO-MgO NCs) were synthesized via a green and sustainable route using <em>Saraca asoca</em> leaf (<em>Sa</em>-leaf) extract as a natural reducing and capping agent. Graphene oxide, prepared using the modified Hummers method, was reduced and combined with MgO nanoparticles (MgO NPs) through a simple grinding technique. Structural and morphological characterizations confirmed the formation of a crystalline face-centered cubic MgO phase with nanorod and spherical morphologies uniformly distributed on rGO sheets. The nanocomposites exhibited an average particle size of 21.5 nm and a reduced band gap of 2.84 eV, enhancing charge separation and visible-light absorption. Under 500 W visible-light irradiation, the rGO-MgO NCs achieved 92.4% degradation of Eosin Y (EY) dye, following first-order kinetics, and demonstrated excellent stability and reusability across multiple cycles. Furthermore, ECOSAR-based toxicity predictions indicated that the degradation byproducts were environmentally benign. These findings highlight the potential of <em>Sa</em>-leaf-mediated rGO-MgO NCs as efficient, sustainable, and eco-friendly photocatalysts for wastewater remediation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100939"},"PeriodicalIF":4.3,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026346","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}

{"title":"Eco-optimized PbO2CaO-B2O3 glasses for chargeless radiation shielding: An integrated experimental and theoretical investigation on the role of BaO and Sm2O3 doping","authors":"Manjunatha ,&nbsp;Mohamed Y. Hanfi ,&nbsp;M.I. Sayyed ,&nbsp;A.S. Bennal","doi":"10.1016/j.chphi.2025.100936","DOIUrl":"10.1016/j.chphi.2025.100936","url":null,"abstract":"<div><div>The pursuit of efficient, stable, lead-compatible, and transparent radiation-shielding materials is vital for chargeless radiation, such as gamma and neutron shielding applications. In this study, a new series of BaO (19–25 mol %) and Sm₂O₃ (1–4 mol %) doped 11PbO₂-xBaO-10CaO-(79-x-y)B₂O₃-ySm₂O₃ glasses were synthesized via the conventional melt-quenching technique. X-ray diffraction (XRD) analysis confirmed the amorphous nature and ensured its structural uniformity of the samples. Density measurements showed a significant increase from 3.953 to 4.388 g/cm³ with increasing BaO and Sm₂O₃ content. The gamma radiation shielding performance was experimentally determined using a NaI(Tl) detector with gamma sources, including ¹³³Ba, ²²Na, ¹³⁷Cs, and ⁶⁰Co isotopes. Theoretical evaluations of radiation shielding parameters, including the mass attenuation coefficient, linear attenuation coefficient, half-value layer, tenth value layer, mean free path, and effective atomic number, were performed using the Phy-X/PSD database. At 356 keV, the LAC increased from 0.587 cm^-1 for the sample containing 1 mol % Sm₂O₃ to 0.650 cm^-1 for the sample containing 4 mol % Sm₂O₃. The neutron shielding effectiveness was assessed using the effective removal cross-section (Σ_R) of the material. The MFP at 356 keV decreased from 1.649 cm in the base glass (19BaO + 1Sm₂O₃) to 1.458 cm (25BaO + 4Sm₂O₃) in the optimized composition. The combined presence of BaO and Sm₂O₃ produced a synergistic effect, making these glasses promising candidates for advanced radiation-shielding applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100936"},"PeriodicalIF":4.3,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026345","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}

{"title":"Efficient modeling of dynamic properties in K3C60 using machine learning force fields","authors":"Ran Mo ,&nbsp;Zhishuo Huang ,&nbsp;Liviu Ungur","doi":"10.1016/j.chphi.2025.100931","DOIUrl":"10.1016/j.chphi.2025.100931","url":null,"abstract":"<div><div>Dynamic properties of the alkali-doped molecular crystal K<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>C₆₀ are investigated using machine learning force field (MLFF). Our trained force fields successfully reproduce phonons comparable to those from density functional theory 10-times faster in computational efficiency. Specific heat with MLFF also show good agreement with experimental data, demonstrating its reliability for thermodynamic analysis. Two descriptor schemes, Smooth Overlap of Atomic Positions and Atomic Cluster Expansion, are employed and systematically compared. This study represents the first detailed exploration of dynamic properties in molecular crystals using MLFF, highlighting MLFF’s potential in more complex molecular crystals, such as C₆₀ disorder in fullerides, molecular melting.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100931"},"PeriodicalIF":4.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145018838","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}

{"title":"Well-dispersed zero-valent iron nanoparticles within nitrogen-doped mesoporous carbon: One-pot synthesis, characterization, and catalytic activity for acid red 18 treatment","authors":"Dung Van Nguyen ,&nbsp;Thuan Thi Nguyen ,&nbsp;Thoai Anh Tran ,&nbsp;Khang Dinh Vo ,&nbsp;Hung Minh Nguyen ,&nbsp;Vi Le Tuong Tran ,&nbsp;Tuyet-Mai Tran-Thuy ,&nbsp;Long Quang Nguyen","doi":"10.1016/j.chphi.2025.100935","DOIUrl":"10.1016/j.chphi.2025.100935","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100935"},"PeriodicalIF":4.3,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145018837","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}

{"title":"Systematic optimization of alginate gelation parameters in the synthesis of oleaster-based magnetic granules for enhanced binary cationic dye removal","authors":"Masoomeh Chaharkam ,&nbsp;Maryam Tahmasebpoor ,&nbsp;Muge Sari Yilmaz","doi":"10.1016/j.chphi.2025.100934","DOIUrl":"10.1016/j.chphi.2025.100934","url":null,"abstract":"<div><div>In this study, activated carbon (AC) derived from oleaster seeds was modified with iron nanoparticles (Fe-AC) and granulated using sodium alginate (NaAlg) via the wet gelation method to develop efficient granular adsorbents. The effects of various parameters, such as mixture pH, type and concentration of the cross-linking solution, initial mass ratio of NaAlg to Fe-AC, drying method, and final granule size were investigated in terms of both the physical appearance of the granules and their performance in removing crystal violet (CV) and methylene blue (MB) dyes. The selected granules were prepared under optimal conditions: a pH of 7, an iron (III) chloride cross-linking solution with a concentration of 2 % w/v, an initial alginate to Fe-AC ratio of 1:4, air-drying, and an initial granule size of 1 mm. Analytical techniques including FTIR, SEM-EDX, and BET confirmed the successful incorporation of iron nanoparticles within the adsorbent framework and revealed a well-developed porous structure with a specific surface area of 47.306 m²/g. Under these optimal conditions, the highest removal efficiencies achieved were 96.29 % for CV and 94.26 % for MB, with maximum adsorption capacities of 14.2857 mg/g for CV (single system) and 9.7370 mg/g for the binary CV/MB system, according to the Langmuir isotherm. These results demonstrate that the synthesized Fe-AC/NaAlg granules combine high adsorption efficiency with ease of separation, mechanical stability, and reusability, making them a promising and scalable adsorbent for industrial wastewater treatment, particularly in textile and dyeing applications where removal of cationic dyes is critical.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100934"},"PeriodicalIF":4.3,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922967","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}

{"title":"First-principles study of XSrBr3 (X = Li, K, Ag) halide perovskites for solar-blind photodetector applications","authors":"Muhammad Yar Khan ,&nbsp;Muhammad Awais Jehangir ,&nbsp;It Ee Lee ,&nbsp;Qamar Wali ,&nbsp;Tariq Usman ,&nbsp;Li Xiaojie ,&nbsp;Abdullah Al Souwaileh","doi":"10.1016/j.chphi.2025.100933","DOIUrl":"10.1016/j.chphi.2025.100933","url":null,"abstract":"<div><div>We conducted DFT calculations using FP-LAPW method to explore the electrical, optical, and elastic properties of XSrBr₃ (<em>X</em> = Li, K, Ag) perovskites. For structural optimization, Birch-Murnaghan equation of state is used, which confirmed that these compounds crystallize in a cubic structure. Structural stability was validated through tolerance and octahedral factors, as well as formation energies, while phonon dispersion and Gibbs free energy confirmed their dynamic stability. TB-mBJ-GGA approximation are used to precisely determine the band structures of these compounds and it reveals that all three i.e., (LiSrBr₃, 6.31 eV), (KSrBr₃, 6.59 eV), and (AgSrBr₃, 4.17 eV) are indirect band gaps at the M-Γ high-symmetry points, respectively. IRelast package in WIEN2K are used to assess the elastic responses and it was found all three compounds demonstrated mechanical stability and elastic anisotropy. However, LiSrBr₃ and KSrBr₃ exhibited brittle behavior, while AgSrBr₃ is ductile. In the optical domain, we examined the absorption coefficient, refractive index (n(ω)), reflectivity, and optical conductivity across an energy range of 0 to 12 eV, shedding light on how these materials interacted with different photon energies. Based on the findings, the halide perovskites XSrBr₃ (<em>X</em> = Li, K, Ag) exhibited excellent optical properties, making them strong candidates for solar-blind applications such as UV photodetectors, deep UV-LEDs, and high-frequency systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100933"},"PeriodicalIF":4.3,"publicationDate":"2025-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907130","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}

{"title":"Nanoparticles in organic condensation reactions: A review","authors":"Divya L. Chauhan ,&nbsp;Shikhil S. Wanjari ,&nbsp;Manish M Katiya","doi":"10.1016/j.chphi.2025.100932","DOIUrl":"10.1016/j.chphi.2025.100932","url":null,"abstract":"<div><div>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.</div><div>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.</div><div>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.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100932"},"PeriodicalIF":4.3,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916289","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}

{"title":"Blockage of action potential-like spiking in D2O-suspended proteinoid microspheres","authors":"Panagiotis Mougkogiannis,&nbsp;Andrew Adamatzky","doi":"10.1016/j.chphi.2025.100922","DOIUrl":"10.1016/j.chphi.2025.100922","url":null,"abstract":"<div><div>This study investigates the effects of heavy water (D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O) on action potential-like electrical activity in proteinoid microspheres. We demonstrate that D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O completely suppresses spontaneous electrical spiking, contrasting with the robust spiking patterns observed in deionized water (mean amplitude 5.39–9.81 mV, period 2489–2826 s). Electrochemical impedance spectroscopy shows that charge transport differs between the two environments: deionized water has charge transfer behavior (<span><math><mrow><msubsup><mrow><mi>Z</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow><mrow><mo>′</mo></mrow></msubsup><mo>≈</mo><mn>8</mn></mrow></math></span> k<span><math><mi>Ω</mi></math></span>), while D₂O exhibits diffusion-dominated responses (<span><math><mrow><msubsup><mrow><mi>Z</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow><mrow><mo>′</mo></mrow></msubsup><mo>≈</mo><mn>120</mn></mrow></math></span> k<span><math><mi>Ω</mi></math></span>). Cyclic voltammetry measurements show different behaviors for D₂O and H₂O. D₂O has stable current responses up to 900 mV/s. Then, at 1000 mV/s, there is a sharp rise (I_a = <span><math><mrow><mn>22</mn><mo>.</mo><mn>71</mn><mspace></mspace><mi>μ</mi><mi>A</mi></mrow></math></span>, I_c = <span><math><mrow><mo>−</mo><mn>22</mn><mo>.</mo><mn>19</mn><mspace></mspace><mi>μ</mi><mi>A</mi></mrow></math></span>). H₂O, on the other hand, shows gradual current increases as the scan rate rises. Statistical analysis shows significant differences (<span><math><mrow><mi>p</mi><mo>&lt;</mo><mn>0</mn><mo>.</mo><mn>0001</mn></mrow></math></span>) in membrane potential dynamics between the two conditions, with D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O showing reduced variability (<span><math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><msub><mrow><mi>D</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>O</mi></mrow></msub><mo>=</mo><mn>1</mn><mo>.</mo><mn>70</mn><mo>−</mo><mn>15</mn><mo>.</mo><mn>08</mn></mrow></math></span> mV vs <span><math><mrow><msub><mrow><mi>σ</mi></mrow><mrow><mi>D</mi><mi>I</mi></mrow></msub><mo>=</mo><mn>12</mn><mo>.</mo><mn>01</mn><mo>−</mo><mn>22</mn><mo>.</mo><mn>40</mn></mrow></math></span> mV). Using an R(CW)RO topology for equivalent circuit modeling shows enhanced diffusion limits in D<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O. This suggests changes in charge transport mechanisms. The model has a <span><math><msup><mrow><mi>χ</mi></mrow><mrow><mn>2</mn></mrow></msup></math></span> of 0.0736. These findings show how cellular bioelectricity works. They highlight the important role of proton dynamics in creating the basic membrane potential.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100922"},"PeriodicalIF":4.3,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853029","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}

{"title":"Design, synthesis and in Silico evaluation of novel thiazol-4(5H)-one-appended isatin–triazole hybrids with protective effects against inflammation, oxidative stress, and lymphocyte infiltration in a type 1 diabetic rat model","authors":"Walaa I. El-Sofany ,&nbsp;Amani Toumi ,&nbsp;Salman Latif ,&nbsp;Ismail Daoud ,&nbsp;Mourad Jridi ,&nbsp;Asmaa F. Kassem ,&nbsp;Kaseb D. Alanazi ,&nbsp;Munirah S.O. Alhar ,&nbsp;Abdalla Abdelwahab ,&nbsp;Violeta Jevtovic ,&nbsp;Sarra Boudriga","doi":"10.1016/j.chphi.2025.100930","DOIUrl":"10.1016/j.chphi.2025.100930","url":null,"abstract":"<div><div>Pancreatic inflammation plays a critical role in the development and progression of type 1 diabetes (T1D). In this study, a series of novel 1,2,3-triazole-linked isatin-thiazol-<em>4(5H)-</em>one hybrids were rationally designed and synthesized <em>via</em> a copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) reaction, affording the target compounds in good to excellent yields. The compounds were structurally characterized using 1D and 2D NMR spectroscopy. Their anti-inflammatory potential was evaluated both <em>in vitro</em> and <em>in vivo</em> by assessing their inhibitory effects on key enzymes involved in pancreatic inflammation, namely phospholipase A2 (PLA2), myeloperoxidase (MPO), and elastase (ELA). Triazoles <strong>8h</strong> and <strong>8i</strong> showed the most potent activities. Compound <strong>8h</strong> exhibited IC₅₀ values of 19.3, 7.9, and 18.2 µg/mL, respectively, against PLA2, MPO, and ELA, outperforming the reference drug indomethacin. In alloxan-induced diabetic rats, oral administration of <strong>8i</strong> (25 mg/kg) reduced pancreatic PLA2, MPO, and ELA activities by 54 %, 62 %, and 56 %, respectively. Analog <strong>8h</strong> also significantly decreased oxidative stress markers (H₂O₂ and TBARS) by 62 % and 58 % and improved glycemic control, lowering fasting blood glucose and HbA1c by 54 % and 25 %. Histological analysis confirmed protection of pancreatic tissue, with reduced lymphocyte infiltration and preserved β-cell architecture. Molecular docking studies revealed strong binding affinities of <strong>8h</strong> and <strong>8i</strong> to PLA2, MPO, and porcine pancreatic elastase, with better binding energies than indomethacin. In silico ADME-Tox predictions supported their drug-likeness and oral bioavailability. These findings highlight <strong>8h</strong> and <strong>8i</strong> as promising candidates for managing pancreatic inflammation and oxidative stress associated with T1D.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100930"},"PeriodicalIF":4.3,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144864707","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}