Chemical Physics Impact最新文献

{"title":"Engineering a multi-component nanocarrier for Olaparib: A chemo-physical and network pharmacology approach","authors":"Pooja Rayanade ,&nbsp;Archana Patil ,&nbsp;Sachin Gudasi ,&nbsp;Ravikiran Kanabargi ,&nbsp;Deepa Mane","doi":"10.1016/j.chphi.2026.101020","DOIUrl":"10.1016/j.chphi.2026.101020","url":null,"abstract":"<div><div>Breast cancer treatment remains challenging, prompting innovative therapeutic strategies. In the study, network analysis was performed to evaluate the degree of interaction and to explore the synergistic potential for Olaparib, Hyaluronic Acid, and Graphene Quantum Dots. This was followed by molecular docking studies to assess the binding affinity and interaction of compounds with their target proteins. Finally, Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were conducted to pinpoint the biological processes and pathways that are most affected. A total of 910 breast cancer–related targets were identified from the GeneCards database, while 366 compound-associated targets were obtained from DIGEP-Pred, SuperPred, and SwissTargetPrediction databases. By overlapping these datasets, 90 common targets were identified, representing the potential intersection between disease-related and compound-related genes. Network pharmacology analysis revealed HA had the highest target interaction (degree = 31), followed by GQD (27) and Olaparib (18). These agents influenced key breast cancer targets (MAPK1, PIK3CA, AKT1, EGFR) and critical pathways like PI3K-Akt and MAPK signalling. Molecular docking showed strong binding affinities for GQD to EGFR and HA to Carbonic Anhydrase II. GO and KEGG analyses further highlighted the involvement of PI3K-Akt, MAPK, and JAK-STAT pathways in tumour progression and chemoresistance. Physicochemical characterization of the nanoformulation confirmed spherical morphology (173 nm particle size, PDI 0.28, zeta potential -30.5 mV). Cytotoxicity assays on MDA-MB-231 cells demonstrated the nanoformulation superior anticancer efficacy, reducing Olaparib's IC₅₀ from 512.07 µg/mL to 243.63 µg/mL.Network pharmacology provided crucial insights which highlighted potential synergies and targets in breast cancer by improving cellular uptake of nanoformulation. Importantly, the blank nanoparticles exhibited no significant toxicity, with an IC50 value 948.3 µg/mL.These findings underscore the promising nanocarrier-based system for enhancing Olaparib's therapeutic index, warranting further <em>in vitro</em> and <em>in vivo</em> validation for clinical translation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101020"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170312","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":"High-throughput screening of wide-bandgap perovskites for efficient perovskite/silicon tandem solar cells","authors":"Wenjing Lu,&nbsp;Yu Zhuang,&nbsp;Shurong Wang,&nbsp;Qiaogang Song,&nbsp;Youbo Dou,&nbsp;Qiuli Zhang,&nbsp;Hongwen Zhang,&nbsp;Shiyan Yang,&nbsp;Xihua Zhang,&nbsp;Yuan Wu,&nbsp;Xianfeng Jiang","doi":"10.1016/j.chphi.2026.101015","DOIUrl":"10.1016/j.chphi.2026.101015","url":null,"abstract":"<div><div>Bandgap-tunable metal-halide perovskites are critical for high-efficiency perovskite/silicon tandem solar cells, yet the respective roles of A- and X-site alloying remain contentious. Here, a high-throughput density-functional-theory (DFT) workflow was deployed to screen 303 compositional configurations across four doping series — MA_xFA_1-xPbI₃, MA_xFA_1-xPbBr₃, FAPb(I_1-xBr_x)₃, and MAPb(I_1-xBr_x)₃. After ground-state energy filtering, every configuration was evaluated for bandgap, band alignment, tolerance factor,and formation energy. A-site doping in MA_xFA_1-xPbI₃ and MA_xFA_1-xPbBr₃ bracketing but never reaches the optimum top-cell bandgap target of ∼1.70 eV. In contrast, bandgap can be continuously tuned to 1.70 eV by progressive X-site Br incorporation, which induces a monotonic blue shift in absorption peak. FAPb(I_0.5Br_0.5)₃ realizes this ideal bandgap together with superior absorbance, identifying it as the optimum composition in the FAPb(I_1-xBr_x)₃ series. Likewise, MAPb(I_0.75Br_0.25)₃ attains ∼1.70 eV with only 25 % Br, minimizing halide-segregation risk while preserving the same advantageous optical signatures, and is thus the most promising candidate in the MAPb(I_1-xBr_x)₃. These quantitative structure–property relations provide a robust theoretical platform for the rational design of bandgap-engineered perovskite top cells in tandem photovoltaics.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101015"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022565","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":"Green synthesis of CuO and ZnO nanoparticles from edible mushrooms: Characterization and evaluation of antioxidant, antimicrobial, anti-inflammatory and cytotoxicity activities","authors":"Jeya Preethi Selvam,&nbsp;Ponmurugan Ponnusamy","doi":"10.1016/j.chphi.2025.100985","DOIUrl":"10.1016/j.chphi.2025.100985","url":null,"abstract":"<div><div>This study reports the mycosynthesis of Copper Oxide and Zinc Oxide nanoparticles using edible mushrooms -<em>Agaricus bisporus</em> and <em>Pleurotus ostreatus</em> and evaluates their physiochemical and biological properties. The biosynthesized nanoparticles were characterized using ultraviolet-visible spectroscopy, fourier-transform infrared spectroscopy, x-ray diffraction, scanning electron microscopy, energy dispersive x-ray analysis, Thermogravimetric analysis, Brunauer–Emmett–Teller (BET) analysis and x-ray photoelectron spectroscopy analysis. Antioxidant activity assessed by phosphomolybdenum, superoxide radical, 2,2 –diphenyl-1-picrylhydrazyl and ferric reducing assays showed that <em>Pleurotus ostreatus</em>-derived zinc oxide (91.40 ± 3.87 milligrams ascorbic acid equivalent per gram) nanoparticles exhibited higher antioxidant capacity. Superoxide radical scavenging was strongest in zinc oxide from <em>Pleutrotus ostreatus</em> (76.84 %) and copper oxide from the same source (65.32 %), while <em>Agaricus bisporus</em> mediated copper oxide displayed higher ferric reducing power (21.56 ± 1.04 micrograms per millilitre). Antimicrobial activity increased with concentration, with copper oxide and zinc oxide from <em>Pleurotus ostreatus</em> exhibiting maximum inhibition of approximately 48 % and 47 % at 200 microlitres. Anti-inflammatory activity revealed the highest inhibition for copper oxide from <em>Pleurotus ostreatus</em> (89.39 %), surpassing the standard (61.25 %). Cytotoxicity evaluation indicated a concentration-dependent inhibition, with copper oxide from <em>Pleurotus ostreatus</em> maintaining the strongest activity, decreasing from 89.22 % to 35.54 %. Overall, nanoparticles synthesized using <em>Pleurotus ostreatus</em> exhibited superior biological properties, highlighting the potential of mushroom-mediated green nanotechnology for biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100985"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683937","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":"Mixture of Rubia cordifolia and KI as an efficient corrosion inhibitor for steel in 3.5% NaCl: electrochemical and surface studies of steel","authors":"Anjali Sharma ,&nbsp;Akhil Saxena ,&nbsp;Jasdeep Kaur ,&nbsp;Gottipati Venkata Rambabu ,&nbsp;Rakesh C ,&nbsp;A. Anitha Lakshmi ,&nbsp;Ankit Sharma ,&nbsp;Ashish Kumar ,&nbsp;Rashi Tyagi","doi":"10.1016/j.chphi.2025.100983","DOIUrl":"10.1016/j.chphi.2025.100983","url":null,"abstract":"<div><div>This study evaluates the corrosion inhibition performance of Rubia cordifolia extract on mild steel in a 3.5 % NaCl solution, with and without the addition of potassium iodide (SSKI oral solution). The extract contains active phytoconstituents such as alizarin, mollugin, naphthoquinone, ruberythric acid, saponins, and triterpenoids, which contribute to its anticorrosive behavior through adsorption on the steel surface. Potentiodynamic polarization (PDP) results revealed that both anodic and cathodic reactions were effectively suppressed, achieving maximum inhibition efficiencies of 88 % without KI and 95.2 % with KI at 400 mg/L concentration. Electrochemical impedance spectroscopy (EIS) confirmed this trend, showing an increase in charge transfer resistance (Rct) from 15.78 Ω·cm² (blank) to 139.21 Ω·cm² (without KI) and 260.03 Ω·cm² (with KI), indicating the formation of a compact and stable protective film. UV–Visible analysis further validated the adsorption of phytochemical components on the steel surface, as reflected by decreased absorbance after corrosion testing. These results demonstrate that Rubia cordifolia extract acts as an efficient, eco-friendly corrosion inhibitor for steel in saline environments, and its synergistic combination with KI enhances inhibition performance through improved film stability and surface coverage.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100983"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683935","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":"Pulsed DC reactive sputtering using a conducting target: A strong method to produce high-quality BiFeO3-based multiferroic thin films","authors":"Swati Sucharita Das,&nbsp;Genta Egawa,&nbsp;Satoru Yoshimura","doi":"10.1016/j.chphi.2026.101004","DOIUrl":"10.1016/j.chphi.2026.101004","url":null,"abstract":"<div><div>Magnetoelectric multiferroic thin films are considered crucial for the development of next generation magnetic devices with low power consumption. This is due to the coexistence of ferroelectricity and ferromagnetism in the same phase, which enables its ability to control magnetization with the application of an electric field. Bismuth ferrite (BiFeO₃) based materials are one such promising contender, offering numerous advantages. The fabrication of these materials in the form of thin films is quite challenging because the crystal structure, including the oxygen atom, is complex. The fabrication method plays a crucial role in regulating both the structure and the ferroelectric and ferromagnetic behavior of these thin films. In this study, we have fabricated BiFeO₃ based thin films using pulsed DC reactive sputtering and compared their crystal structure, along with their magnetic and ferroelectric properties, with those of thin films fabricated using RF sputtering. Thin films fabricated using pulsed DC reactive sputtering reflect superior crystal structure as well as magnetic and insulating properties. The saturation magnetization in the case of pulsed DC reactive sputtering is found to be significantly higher (72 emu/cm³) than that of RF sputtering (48 emu/cm³). The leakage current has improved from 10^–5 A to 10^–7 A. Here, while fabricating high quality BiFeO₃ based thin films using pulsed DC reactive sputtering, careful consideration must be given to the sputtering target. If an insulating target for RF sputtering is used in this pulsed DC reactive sputtering, not only does arc discharge occur frequently, but also the thin film composition differs significantly from the target composition. Therefore, the target must be conductive. We found that BiFeO₃ based thin films fabricated using a specially designed target exhibit better conductivity, fewer arc discharges, and improved crystallinity of the thin film, resulting in a larger saturation magnetization and appreciable ferroelectric properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101004"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973369","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":"Fe(III)-Salicylhydroxamic acid complex as a potential therapeutic agent: Synthesis, Kinetic evaluation, and molecular targeting in hepatocellular carcinoma","authors":"Muhammad Perviaz ,&nbsp;Shazia Nisar ,&nbsp;Ali Zafar ,&nbsp;Hafiza Saliha Warda ,&nbsp;Awais Ali Aslam ,&nbsp;Muhammad Shahid Nazir ,&nbsp;Khayala Mammadova ,&nbsp;Amjad Hussain ,&nbsp;Ajmal Khan ,&nbsp;Ahmed Al-Harrasi","doi":"10.1016/j.chphi.2026.101013","DOIUrl":"10.1016/j.chphi.2026.101013","url":null,"abstract":"<div><div>Hepatocellular carcinoma (HCC), a leading cause of cancer-related mortality worldwide, driven by complex molecular alterations, including dysregulation of iron metabolism, oxidative stress, and redox imbalance, which promote tumor progression via iron-dependent oncogenic pathways. The conventional therapies for HCC face limitations including drug resistance and systemic toxicity, necessitating the development of novel multi-targeted therapeutic agents. In this context, the Fe (III)-salicylhydroxamic acid (Fe (III)-SHA) complex, synthesized through a simple aqueous-ethanol procedure, emerges as a promising redox-active compound with potential anticancer activity. This study investigates the redox kinetics of Fe (III)-SHA upon reduction by ascorbic acid and evaluates its therapeutic potential against key HCC-associated proteins: EGFR, BRAF, VEGFR3, and UFO, using computational drug discovery approaches. Kinetic profiling revealed a pH-dependent second-order reaction with a maximum rate constant (k₂) of 16.26 M⁻¹s⁻¹ at pH 5.0, indicating efficient redox reactivity under physiologically relevant conditions. Molecular docking studies demonstrated strong binding affinities, particularly with VEGFR3 (-7.6 kcal/mol), and stable interactions involving hydrogen bonding, hydrophobic forces, and metal coordination. Pharmacokinetic preclinical analysis confirmed favorable drug-like properties, including high solubility, gastrointestinal absorption, and a bioavailability score of 0.55. Collectively, these findings support the dual role of Fe (III)-SHA in modulating redox balance and targeting multiple oncogenic proteins, positioning it as a potential multi-target anticancer “<em>drug candidate</em>” for HCC treatment. While the current results are limited to redox kinetics and computational analyses, this work provides a strong rationale for further biological investigation and future in vitro and in vivo validation of Fe (III)-SHA as a drug candidate for HCC therapy.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101013"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022567","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":"Critical processing parameters and advanced characterization of electrospun nanofiber scaffolds for drug delivery and biomedical applications","authors":"Saptarshi Mukherjee,&nbsp;Shubham Ghatole,&nbsp;Debtanu Bhattacharyya,&nbsp;Santanu Kaity","doi":"10.1016/j.chphi.2026.101080","DOIUrl":"10.1016/j.chphi.2026.101080","url":null,"abstract":"<div><div>Electrospun nanofibers have gained huge interest in the biomedical segment, as they can be tailored for a wide range of biomedical applications. They have shown considerable promise in biomedical fields for their flexibility in incorporating various types of biomolecules with diverse functionalities. Additionally, incorporating specified bioactive components into polymers may facilitate the foundation of microenvironments that can sustain cell growth and cell reformation. The present article covers the impact of various factors, like the materials properties, such as solvent characteristics, polymeric relative molecular mass, concentration, viscosity, and conductivity of the solution, and their role in the quality of electrospun nanofibers. Further, we discussed various electrospinning techniques and crucial process parameters that can impact the nanofiber properties. The electrospinning process parameters, such as spinning voltage, spinning flow rate, needle tip to collector distance, temperature, humidity, and their impact on fiber quality are discussed in detail. We have also discussed various advanced characterisation techniques for electrospun nanofiber scaffolds to establish the quality of the end product. In the latter part of the manuscript, we covered the entire application spectrum of polymeric nanofiber scaffolds in various segments of drug delivery, tissue engineering, wound management, and specified applications like biosensing. Thus, the article presented a central theme of manufacturing and advanced characterisation of electrospun nanofiber scaffolds, with information about material attributes, process parameters, and their diverse application aspects.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101080"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167849","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":"2025-12-01","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":"DFT, MM and ADMET integrated computations on a naturally occurring biomolecule (Luteolin-7-O-β-d-glucoside) and its interaction with various protein-receptors reveal its phase-dependent nonlinear optical and multifunctional drug activity","authors":"Ryan John Laverne ,&nbsp;Anjali Sharma ,&nbsp;Abha ,&nbsp;Aman Tiwari ,&nbsp;Sudheesh K. Shukla ,&nbsp;Penny P. Govender ,&nbsp;Ashok Kumar Mishra","doi":"10.1016/j.chphi.2025.100978","DOIUrl":"10.1016/j.chphi.2025.100978","url":null,"abstract":"<div><div>This study presents a comprehensive computational investigation of Luteolin<em>-7-O-β-<span>d</span>-</em>glucoside, a flavonoid glycoside isolated from <em>Cucumis sativus</em> L. (cucumber) seeds, using integrated density functional theory (DFT), molecular mechanics (MM), and ADMET analysis. DFT calculations at the B3LYP/6–31+<em>G</em>(d,p) level are performed to analyze spectroscopic properties (IR, NMR, UV–Visible), nonlinear optical characteristics, frontier molecular orbitals, molecular electrostatic potential surface and thermodynamic parameters. The optimized structure exhibited 150 vibrational modes with no imaginary frequencies. IR and NMR spectra for the titled molecule show good agreement between calculated and experimental spectroscopic data. UV–vis spectrum is reported, and its analysis revealed maximum absorption at 357.50 nm with a transition energy of 3.47 eV and oscillator strength 0.433. Electronic structure analysis demonstrates a narrow HOMO-LUMO gap (0.146 au), indicating high chemical reactivity and charge-transfer capacity. Remarkable phase-dependent NLO characteristics are observed, with first-order hyperpolarizability values 70 times higher than that of the reference molecule urea in the gas phase and 206 times higher in ethanol solution. Molecular docking studies against seven physiologically relevant proteins reveal strong binding affinities and optimal interaction against hepatitis B viral capsid with final intermolecular energy of −13.53 kcal/mol and binding free energy of −10.25 kcal/mol at 30 nM inhibition constant. ADMET analysis indicates favourable safety profiles with moderate bioavailability. The integrated computational approach demonstrates that Luteolin<em>-7-O-β-<span>d</span>-</em>glucoside may be explored as a potential multifunctional drug candidate for hepatitis B, Alzheimer's disease, cancer, type 2 Diabetes and other metabolic diseases, along with nonlinear optical applications that dominate in the liquid phase.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100978"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690394","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":"A study of electrochemical properties of Fe doped spinel copper cobaltite CuCo2O4 for supercapacitor application","authors":"R. Amirthavalli,&nbsp;A. Nishara Begum,&nbsp;M. Parthibavarman,&nbsp;Vibee Mithran K S","doi":"10.1016/j.chphi.2025.100907","DOIUrl":"10.1016/j.chphi.2025.100907","url":null,"abstract":"<div><div>The pursuit of higher energy and power densities in nanomaterials and micromaterials has been the primary cause of the current explosion in supercapacitor research. In this study, spinel pure copper cobaltite CuCo₂O₄ (CC0) and Fe doped CuCo₂O₄ electrodes at different mole concentrations (FCC1–0.05 M, FCC2–0.1 M, FCC3–0.15 M, and FCC4–0.2 M) of metal mole complexes are made utilizing the sol-gel procedure using solvents such as citric acid and water. Using Fourier Transform Infrared (FTIR), X-ray diffraction (XRD), Scanning Electron Microscope (SEM), HRTEM, and XPS, the resulting sample is systematically examined to analyze its functional group, crystallite size, shape, and chemical composition. All electrodes are Electric Double Layer Capacitors (EDLCs), according to the Cyclic Voltammetry (CV) test. The Galvanostatic Charge – Discharge (GCD) analysis confirmed that the pure CuCo₂O₄ (CC0) electrode has a specific capacitance of 80.61F/g at the same current density, while the Fe doped 0.2 M CuCo₂O₄ (FCC4) electrode has the highest specific capacitance, reaching 163.20F/g at a current density of 1 A/g. Following that, a two-electrode configuration is constructed, such as a Fe doped 0.2 M CuCo₂O₄ (FCC4) electrode and an activated carbon (AC) electrode. With a specific capacity of 11.62 F/g at a current density of 1 A/g, an energy density of 2.32 Whkg^-1, and an impressive power density of 149.99 Wkg^-1, the ASC device exhibits outstanding characteristics. The device has a high total capacitive retention value of 99.84 % after 2000 cycles, and supercapacitor devices in particular show remarkable cycle stability. These findings demonstrate that the Fe doped 0.2 M CuCo₂O₄ (FCC4) electrode has superior electrochemical performance, making it a promising electrode material for supercapacitor applications compared to pure CuCo₂O₄ (CC0).</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100907"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725031","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}