Pub Date : 2026-01-23DOI: 10.1016/j.chphi.2026.101014
Aishwariya Rajendiran, Vijayalakshmi Uthirapathy
Titanium Nitride (TiN) coatings have developed as a decisive surface modification technique for enhancing the performance of biomedical devices, owing to their exceeding mechanical strength and biocompatibility. Titanium nitride (TiN) coated terbium-stabilized zirconia (TbSZ) is a novel material for dental implants with extraordinary mechanical and biocompatibility properties. The high quality TbSZ fabrication is still remains a challenge, yet it shows great promise due to its superior hardness and biocompatibility compared to other doped zirconia ceramics. In this study, TbSZ was synthesized using a co-precipitation method, followed by TiN coating via magnetron sputtering. The incorporation of Tb³⁺ ions into the zirconia structure and the resulting effects on the material’s properties were analysed through various techniques, including Fourier Transform Infrared Spectroscopy (FTIR), Powder X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) with Energy Dispersive X-ray Analysis (EDAX). The TiN coatings were characterized by UV–Vis spectroscopy, XRD, Atomic Force Microscopy (AFM), SEM-EDAX and Micro-CT scanning used to analyse porosity. The results show a significant reduction in porosity in the coated composites. In vitro biocompatibility studies using MG-63 cells at various concentrations ranging from 25 to 500 µg/ml showed that the TiN-coated composites were non-toxic up to 250 µg/ml. Mechanical and biological properties confirmed the enhanced properties of the TiN-coated TbSZ composite. This study suggests that TiN-coated TbSZ is a promising candidate for dental implant applications, with improved biological and mechanical performance.
{"title":"Structural, morphological, mechanical and biological behavior of TiN thin film coated terbium stabilized zirconia for dental and orthopedic applications","authors":"Aishwariya Rajendiran, Vijayalakshmi Uthirapathy","doi":"10.1016/j.chphi.2026.101014","DOIUrl":"10.1016/j.chphi.2026.101014","url":null,"abstract":"<div><div>Titanium Nitride (TiN) coatings have developed as a decisive surface modification technique for enhancing the performance of biomedical devices, owing to their exceeding mechanical strength and biocompatibility. Titanium nitride (TiN) coated terbium-stabilized zirconia (TbSZ) is a novel material for dental implants with extraordinary mechanical and biocompatibility properties. The high quality TbSZ fabrication is still remains a challenge, yet it shows great promise due to its superior hardness and biocompatibility compared to other doped zirconia ceramics. In this study, TbSZ was synthesized using a co-precipitation method, followed by TiN coating via magnetron sputtering. The incorporation of Tb³⁺ ions into the zirconia structure and the resulting effects on the material’s properties were analysed through various techniques, including Fourier Transform Infrared Spectroscopy (FTIR), Powder X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) with Energy Dispersive X-ray Analysis (EDAX). The TiN coatings were characterized by UV–Vis spectroscopy, XRD, Atomic Force Microscopy (AFM), SEM-EDAX and Micro-CT scanning used to analyse porosity. The results show a significant reduction in porosity in the coated composites. <em>In vitro</em> biocompatibility studies using MG-63 cells at various concentrations ranging from 25 to 500 µg/ml showed that the TiN-coated composites were non-toxic up to 250 µg/ml. Mechanical and biological properties confirmed the enhanced properties of the TiN-coated TbSZ composite. This study suggests that TiN-coated TbSZ is a promising candidate for dental implant applications, with improved biological and mechanical performance.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101014"},"PeriodicalIF":4.3,"publicationDate":"2026-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073850","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}
Oxazine derivatives 1–3 was investigated through density functional theory (DFT at B3LYP/6–311 G basis set, time-dependent DFT (TD-DFT) in this study and the molecular Hirshfeld surface analysis (HSA), molecular electrostatic potential (MEP) mapping, and molecular docking analyses were utilized to evaluate the electronic, structural and computationally predicted binding affinity. DFT and TD-DFT calculations revealed that the derivatives behave as semiconductors with tunable HOMO–LUMO gaps energies with values ranging from 3.09 to 5.36 eV, dominated by intramolecular charge-transfer interactions that modulate their absorption properties. Moreover, Band structure and DOS analysis confirmed their semiconducting behavior, through direct band gaps ranging between 1.78 eV to 2.21 eV and sulfur p-orbital contributions to conduction and valence states. MEP analysis highlighted heteroatom-rich regions as electrophilic/nucleophilic centers, supporting their potential to engage in favorable protein–ligand interactions. Hirshfeld surface analysis confirmed that crystal stability is primarily driven by π–π stacking, hydrogen bonding and Van der Waals forces, underlining the cooperative role of weak non-covalent interactions. Molecular docking with Human Metapneumovirus (HMPV) F fusion protein (PDB ID: 5WB0) and L polymerase (PDB IDs: 8FPI and 8FPJ) demonstrated strong binding affinities (–8.0 to –9.8 kcal·mol⁻¹) and stable hydrogen bonding, π–π, and hydrophobic contacts with catalytically relevant residues. The convergence of quantum-chemical insights with docking outcomes underscores the promising role of oxazine derivatives as computationally investigated scaffolds for anti-HMPV drug design, warranting further in vitro and in vivo investigations.
{"title":"Integrated DFT, DOS, and molecular docking study of oxazine derivatives as promising scaffolds for Anti-HMPV drug design","authors":"Rania Omrani , Imen Kharmachi , Mohamed Amine Ben Abdallah , Chiraz Labassi , Sonia Taktouk","doi":"10.1016/j.chphi.2026.101016","DOIUrl":"10.1016/j.chphi.2026.101016","url":null,"abstract":"<div><div>Oxazine derivatives <strong>1–3</strong> was investigated through density functional theory (DFT at B3LYP/6–311 G basis set, time-dependent DFT (TD-DFT) in this study and the molecular Hirshfeld surface analysis (HSA), molecular electrostatic potential (MEP) mapping, and molecular docking analyses were utilized to evaluate the electronic, structural and computationally predicted binding affinity. DFT and TD-DFT calculations revealed that the derivatives behave as semiconductors with tunable HOMO–LUMO gaps energies with values ranging from 3.09 to 5.36 eV, dominated by intramolecular charge-transfer interactions that modulate their absorption properties. Moreover, Band structure and DOS analysis confirmed their semiconducting behavior, through direct band gaps ranging between 1.78 eV to 2.21 eV and sulfur p-orbital contributions to conduction and valence states. MEP analysis highlighted heteroatom-rich regions as electrophilic/nucleophilic centers, supporting their potential to engage in favorable protein–ligand interactions. Hirshfeld surface analysis confirmed that crystal stability is primarily driven by π–π stacking, hydrogen bonding and Van der Waals forces, underlining the cooperative role of weak non-covalent interactions. Molecular docking with Human Metapneumovirus (HMPV) F fusion protein (PDB ID: <span><span><strong>5WB0</strong></span><svg><path></path></svg></span>) and L polymerase (PDB IDs: <strong>8FPI</strong> and <strong>8FPJ</strong>) demonstrated strong binding affinities (–8.0 to –9.8 kcal·mol⁻¹) and stable hydrogen bonding, π–π, and hydrophobic contacts with catalytically relevant residues. The convergence of quantum-chemical insights with docking outcomes underscores the promising role of oxazine derivatives as computationally investigated scaffolds for anti-HMPV drug design, warranting further in vitro and in vivo investigations.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101016"},"PeriodicalIF":4.3,"publicationDate":"2026-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022356","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}
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 — MAxFA1-xPbI3, MAxFA1-xPbBr3, FAPb(I1-xBrx)3, and MAPb(I1-xBrx)3. After ground-state energy filtering, every configuration was evaluated for bandgap, band alignment, tolerance factor,and formation energy. A-site doping in MAxFA1-xPbI3 and MAxFA1-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(I0.5Br0.5)3 realizes this ideal bandgap together with superior absorbance, identifying it as the optimum composition in the FAPb(I1-xBrx)3 series. Likewise, MAPb(I0.75Br0.25)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(I1-xBrx)3. These quantitative structure–property relations provide a robust theoretical platform for the rational design of bandgap-engineered perovskite top cells in tandem photovoltaics.
{"title":"High-throughput screening of wide-bandgap perovskites for efficient perovskite/silicon tandem solar cells","authors":"Wenjing Lu, Yu Zhuang, Shurong Wang, Qiaogang Song, Youbo Dou, Qiuli Zhang, Hongwen Zhang, Shiyan Yang, Xihua Zhang, Yuan Wu, 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<sub>x</sub>FA<sub>1-x</sub>PbI<sub>3</sub>, MA<sub>x</sub>FA<sub>1-x</sub>PbBr<sub>3</sub>, FAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>, and MAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>. After ground-state energy filtering, every configuration was evaluated for bandgap, band alignment, tolerance factor,and formation energy. A-site doping in MA<sub>x</sub>FA<sub>1-x</sub>PbI<sub>3</sub> and MA<sub>x</sub>FA<sub>1-x</sub>PbBr<sub>3</sub> 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<sub>0.5</sub>Br<sub>0.5</sub>)<sub>3</sub> realizes this ideal bandgap together with superior absorbance, identifying it as the optimum composition in the FAPb(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub> series. Likewise, MAPb(I<sub>0.75</sub>Br<sub>0.25</sub>)<sub>3</sub> 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<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub>. 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":"2026-01-19","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}
Industrial effluents with persistent dyes and pathogens challenge water quality, necessitating innovative treatment methods that integrate photocatalytic and antimicrobial functions. In this study, CdO/Fe₂O₃ nanocomposites were synthesized via a co-precipitation process and calcined at 500 °C to enhance crystallinity. PXRD analysis revealed a crystalline grain size of 21.40 nm, while FE-SEM showed particle sizes between 20 and 40 nm. EDAX confirmed uniform elemental distribution, with an average particle diameter of about 65.3 nm. FT-IR and Raman spectroscopy identified strong metal-oxide bonds at 400 to 850 cm⁻¹. Optical studies indicated a reduced bandgap of 2.4 eV, improving visible light absorption. Photoluminescence analysis showed decreased electron-hole recombination due to oxygen vacancies. Photocatalytic tests achieved degradation efficiencies of MO (88 %) and CR (90 %) under visible light irradiation of 60 min, with Congo red degrading more rapidly. k values of 1.76 × 10–3 min-1 for CR and 1.17 × 10–3 min-1 for MO suggest that the degradation process proceeds in a prominent way. Antibacterial assessment against Gram-positive (Staphylococcus aureus, Bacillus sp.) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa) strains showed a zone of inhibition increasing from 14 mm (25 µL) to 21 mm (100 µL), compared to the positive control (27 mm), with 78 % activity at 100 µL. 1 mg of the prepared material was dissolved in 10 mL of ethanol, which served as the stock solution. The required concentrations of 25 μL, 50 μL, 75 μL, and 100 μL were then prepared from this stock solution. This nanocomposite paves the way for enhancing the dual functionality of CdO/Fe₂O₃ nanocomposites, enabling effective wastewater treatment that targets both chemical and microbiological contaminants.
{"title":"Dual-functional CdO/Fe₂O₃ nanocomposites synthesized via ultrasonication: A route to visible-light photocatalysis and antibacterial action","authors":"Jenima J․ , Vasvini Mary D․ , Alvin Kalicharan A․ , Anandh Jesuraj S․ , Ajin M․L․ , Rubesh Ashok Kumar S․ , Ramachandran Krishnamoorthy , Priya Dharshini M","doi":"10.1016/j.chphi.2026.101012","DOIUrl":"10.1016/j.chphi.2026.101012","url":null,"abstract":"<div><div>Industrial effluents with persistent dyes and pathogens challenge water quality, necessitating innovative treatment methods that integrate photocatalytic and antimicrobial functions. In this study, CdO/Fe₂O₃ nanocomposites were synthesized via a co-precipitation process and calcined at 500 °C to enhance crystallinity. PXRD analysis revealed a crystalline grain size of 21.40 nm, while FE-SEM showed particle sizes between 20 and 40 nm. EDAX confirmed uniform elemental distribution, with an average particle diameter of about 65.3 nm. FT-IR and Raman spectroscopy identified strong metal-oxide bonds at 400 to 850 cm⁻¹. Optical studies indicated a reduced bandgap of 2.4 eV, improving visible light absorption. Photoluminescence analysis showed decreased electron-hole recombination due to oxygen vacancies. Photocatalytic tests achieved degradation efficiencies of MO (88 %) and CR (90 %) under visible light irradiation of 60 min, with Congo red degrading more rapidly. <em>k</em> values of 1.76 × 10<sup>–3</sup> min<sup>-1</sup> for CR and 1.17 × 10<sup>–3</sup> min<sup>-1</sup> for MO suggest that the degradation process proceeds in a prominent way. Antibacterial assessment against Gram-positive (<em>Staphylococcus aureus, Bacillus sp</em>.) and Gram-negative (<em>Escherichia coli, Pseudomonas aeruginosa</em>) strains showed a zone of inhibition increasing from 14 mm (25 µL) to 21 mm (100 µL), compared to the positive control (27 mm), with 78 % activity at 100 µL. 1 mg of the prepared material was dissolved in 10 mL of ethanol, which served as the stock solution. The required concentrations of 25 μL, 50 μL, 75 μL, and 100 μL were then prepared from this stock solution. This nanocomposite paves the way for enhancing the dual functionality of CdO/Fe₂O₃ nanocomposites, enabling effective wastewater treatment that targets both chemical and microbiological contaminants.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101012"},"PeriodicalIF":4.3,"publicationDate":"2026-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022564","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}
Pub Date : 2026-01-17DOI: 10.1016/j.chphi.2026.101013
Muhammad Perviaz , Shazia Nisar , Ali Zafar , Hafiza Saliha Warda , Awais Ali Aslam , Muhammad Shahid Nazir , Khayala Mammadova , Amjad Hussain , Ajmal Khan , Ahmed Al-Harrasi
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 “drug candidate” 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.
{"title":"Fe(III)-Salicylhydroxamic acid complex as a potential therapeutic agent: Synthesis, Kinetic evaluation, and molecular targeting in hepatocellular carcinoma","authors":"Muhammad Perviaz , Shazia Nisar , Ali Zafar , Hafiza Saliha Warda , Awais Ali Aslam , Muhammad Shahid Nazir , Khayala Mammadova , Amjad Hussain , Ajmal Khan , 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":"2026-01-17","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}
Pub Date : 2026-01-15DOI: 10.1016/j.chphi.2026.101011
Yamini Shanmugam, Rajan Babu D
In the cutting-edge antibacterial approaches, nanoparticles are widely utilised to target and eradicate pathogenic microorganisms. The manganese ferrite (MnFe2O4) nanoparticles were green-synthesised using a Sol-gel auto-combustion-assisted approach with manganese nitrate, iron nitrate, Cocos nucifera water as a solvent and Cocos nucifera milk as fuel. The phase identification and structural characterisation were performed using powder X-ray diffraction techniques along with UV spectroscopy, and were endorsed by Fourier transform infrared (FTIR) spectra. The XRD pattern reveals a spinel cubic structure, with crystallite size ranging from 24.26 nm, 19.15 nm and 19.013 nm for pure MnFe2O4 (Mn), when using Cocos nucifera milk as a fuel (Mn - CM) and Cocos nucifera water as a solvent (Mn - CW), respectively. The particle size is lowered by using ferric ions as a size-reducing agent during the chemical reaction. The morphology and the elemental mapping were confirmed by FESEM analysis. Brunauer-Emmett-Teller (BET) analysis reveals a comparatively lower surface area for the Mn-CM sample. From the XPS analysis, the surface elemental composition and oxidation states present in the material were confirmed. Magnetic properties of the material were measured using a Vibrating Sample Magnetometer (VSM). The antibacterial properties were studied using the agar well diffusion method with E. coli and Staphylococcus aureus (S. aureus).
{"title":"Synthesis, characterisation and antibacterial activity of green synthesised manganese ferrite","authors":"Yamini Shanmugam, Rajan Babu D","doi":"10.1016/j.chphi.2026.101011","DOIUrl":"10.1016/j.chphi.2026.101011","url":null,"abstract":"<div><div>In the cutting-edge antibacterial approaches, nanoparticles are widely utilised to target and eradicate pathogenic microorganisms. The manganese ferrite (MnFe<sub>2</sub>O<sub>4</sub>) nanoparticles were green-synthesised using a Sol-gel auto-combustion-assisted approach with manganese nitrate, iron nitrate, <em>Cocos nucifera</em> water as a solvent and <em>Cocos nucifera</em> milk as fuel. The phase identification and structural characterisation were performed using powder X-ray diffraction techniques along with UV spectroscopy, and were endorsed by Fourier transform infrared (FTIR) spectra. The XRD pattern reveals a spinel cubic structure, with crystallite size ranging from 24.26 nm, 19.15 nm and 19.013 nm for pure MnFe<sub>2</sub>O<sub>4</sub> (Mn), when using <em>Cocos nucifera</em> milk as a fuel (Mn - CM) and <em>Cocos nucifera</em> water as a solvent (Mn - CW), respectively. The particle size is lowered by using ferric ions as a size-reducing agent during the chemical reaction. The morphology and the elemental mapping were confirmed by FESEM analysis. Brunauer-Emmett-Teller (BET) analysis reveals a comparatively lower surface area for the Mn-CM sample. From the XPS analysis, the surface elemental composition and oxidation states present in the material were confirmed. Magnetic properties of the material were measured using a Vibrating Sample Magnetometer (VSM). The antibacterial properties were studied using the agar well diffusion method with <em>E. coli</em> and <em>Staphylococcus aureus (S. aureus)</em>.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101011"},"PeriodicalIF":4.3,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022562","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}
The modality of photodynamic diagnosis (PDD) and photodynamic therapy (PDT) in the treatment of cancer is found to be most viable non-invasive technique. Drug molecules, photosensitizers (PS) are used in these modalities as in the identification and treatment of cancer tissues. They are hydrophobic and exhibit unique fluorescence property, leading to their advantage. The current work, focuses on using newly synthesized 1,2,4-triazolium-based protic ionic liquid (IL), 1-propyl-1,2,4-triazolium trifluoroacetate (1-prop4HTTFA), incorporated within the well-known drug delivery media β-cyclodextrin (β-CD) in the delivery of PS. A model PS molecule, Nile blue chloride (NBC) which exhibits fluorescence property is used here to understand the association between triazolium based IL and β-CD. Cytotoxicity studies on the newly synthesized triazolium based IL were evaluated using MTS assay, so that the concentration range of 1-prop4HTTFA suitable for biological media can be established. The NBC/1-prop4HTTFA/β-CD systems have been evaluated using UV–visible spectroscopy and fluorescence spectroscopy. The results reveal heterogeneous supramolecular interactions, with 1-prop4HTTFA modifying the nano-environment inside the hydrophobic β-CD core. This heterogeneity promotes enhanced entrapment of NBC, which may lead to improved cellular permeation, increased bioavailability, and greater potential for targeted drug delivery applications.
{"title":"Synergetic effect of triazolium based ionic liquid on beta-cyclodextrin encapsulated Nile blue: A fluorescence spectroscopic analysis","authors":"Saranya Cheriyathennatt , Surya Saravanan , Preethi G. Anantharaju , SubbaRao V. Madhunapantula , Srinivasan Gokul Raj , Susithra Selvam , Elango Kandasamy","doi":"10.1016/j.chphi.2026.101010","DOIUrl":"10.1016/j.chphi.2026.101010","url":null,"abstract":"<div><div>The modality of <em>photodynamic diagnosis</em> (PDD) and <em>photodynamic therapy</em> (PDT) in the treatment of cancer is found to be most viable non-invasive technique. Drug molecules, <em>photosensitizers</em> (PS) are used in these modalities as in the identification and treatment of cancer tissues. They are hydrophobic and exhibit unique fluorescence property, leading to their advantage. The current work, focuses on using newly synthesized 1,2,4-triazolium-based protic ionic liquid (IL), 1-propyl-1,2,4-triazolium trifluoroacetate (1-prop4HTTFA), incorporated within the well-known drug delivery media β-cyclodextrin (β-CD) in the delivery of PS. A model PS molecule, Nile blue chloride (NBC) which exhibits fluorescence property is used here to understand the association between triazolium based IL and β-CD. Cytotoxicity studies on the newly synthesized triazolium based IL were evaluated using MTS assay, so that the concentration range of 1-prop4HTTFA suitable for biological media can be established. The NBC/1-prop4HTTFA/β-CD systems have been evaluated using UV–visible spectroscopy and fluorescence spectroscopy. The results reveal heterogeneous supramolecular interactions, with 1-prop4HTTFA modifying the nano-environment inside the hydrophobic β-CD core. This heterogeneity promotes enhanced entrapment of NBC, which may lead to improved cellular permeation, increased bioavailability, and greater potential for targeted drug delivery applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101010"},"PeriodicalIF":4.3,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973231","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}
Pub Date : 2026-01-12DOI: 10.1016/j.chphi.2026.101009
Anushka Pai Maroor , Sindhoor S M , Srinivas Mutalik , Pallavi K Shetty
Background
Psoriasis is a persistent autoimmune dermatological ailment Thymoquinone (TQ), shows promising dermatopharmacological effects but suffers from poor skin penetration. To overcome this, TQ was encapsulated in proposomes containing propylene glycol as a permeation enhancer. These were incorporated into a film-forming gel (FFG) to enhance stability, provide sustained release, and form a protective barrier over the skin.
Methods
TQ-loaded proposomes (TQP) were prepared using a hot microemulsion technique and optimized via a central composite design. The formulation was evaluated for particle size, polydispersity index (PDI), zeta potential, morphology, and entrapment efficiency. TQP-Opt was then added to an FFG base containing PVA, PVP, and Carbopol 940. The final TQP-Opt FFG was assessed for physical-chemical properties, ex vivo skin permeation, and in vivo antipsoriatic efficacy.
Results
The optimized TQP-Opt showed a particle size of 128.1 ± 4.2 nm, PDI of 0.381 ± 0.01, and zeta potential of –20.3 ± 1.1 mV. Entrapment efficiency of TQ in TQP-Opt was 82.0 ± 0.78 % and TQ content in TQP-Opt-FFG was 86.86 ± 0.30 %. The TQP-Opt-FFG was homogeneous and viscous, with sustained drug release of 81.27 ± 1.65 % of TQ over 24 h, following Higuchi's release kinetics. Ex vivo studies showed that the permeation of TQP-Opt-FFG, which is significantly higher than that of the TQ solution (p < 0.001). In vivo preclinical studies demonstrated superior therapeutic efficacy in reversing psoriatic symptoms compared to marketed formulations (p < 0.01) in the Imiquimod (IMQ) induced psoriasis model in mice. The formulation was non-irritant and remained unchanged for three successive months.
Conclusion
The TQP-loaded film-forming gel offers a promising, stable, and effective topical strategy for managing psoriasis, with enhanced skin penetration and sustained release.
{"title":"Thymoquinone-loaded proposomal film-forming gel for psoriasis: Formulation, characterization and in vivo evaluation","authors":"Anushka Pai Maroor , Sindhoor S M , Srinivas Mutalik , Pallavi K Shetty","doi":"10.1016/j.chphi.2026.101009","DOIUrl":"10.1016/j.chphi.2026.101009","url":null,"abstract":"<div><h3>Background</h3><div>Psoriasis is a persistent autoimmune dermatological ailment Thymoquinone (TQ), shows promising dermatopharmacological effects but suffers from poor skin penetration. To overcome this, TQ was encapsulated in proposomes containing propylene glycol as a permeation enhancer. These were incorporated into a film-forming gel (FFG) to enhance stability, provide sustained release, and form a protective barrier over the skin.</div></div><div><h3>Methods</h3><div>TQ-loaded proposomes (TQP) were prepared using a hot microemulsion technique and optimized via a central composite design. The formulation was evaluated for particle size, polydispersity index (PDI), zeta potential, morphology, and entrapment efficiency. TQP-Opt was then added to an FFG base containing PVA, PVP, and Carbopol 940. The final TQP-Opt FFG was assessed for physical-chemical properties, <em>ex vivo</em> skin permeation, and <em>in vivo</em> antipsoriatic efficacy.</div></div><div><h3>Results</h3><div>The optimized TQP-Opt showed a particle size of 128.1 ± 4.2 nm, PDI of 0.381 ± 0.01, and zeta potential of –20.3 ± 1.1 mV. Entrapment efficiency of TQ in TQP-Opt was 82.0 ± 0.78 % and TQ content in TQP-Opt-FFG was 86.86 ± 0.30 %. The TQP-Opt-FFG was homogeneous and viscous, with sustained drug release of 81.27 ± 1.65 % of TQ over 24 h, following Higuchi's release kinetics. <em>Ex vivo</em> studies showed that the permeation of TQP-Opt-FFG, which is significantly higher than that of the TQ solution (<em>p</em> < 0.001). <em>In vivo</em> preclinical studies demonstrated superior therapeutic efficacy in reversing psoriatic symptoms compared to marketed formulations (<em>p</em> < 0.01) in the Imiquimod (IMQ) induced psoriasis model in mice. The formulation was non-irritant and remained unchanged for three successive months.</div></div><div><h3>Conclusion</h3><div>The TQP-loaded film-forming gel offers a promising, stable, and effective topical strategy for managing psoriasis, with enhanced skin penetration and sustained release.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101009"},"PeriodicalIF":4.3,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022566","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}
Pub Date : 2026-01-08DOI: 10.1016/j.chphi.2026.101008
I.K. Gusral Ghosh Apurba , Md Rasidul Islam , Okba Saidani , Farhad Ilahi Bakhsh , Sourav Roy , A.M. Quraishi , Sobhi M. Gomha , Md Masud Rana
<div><div>Over several years, solar technology has been concentrating on inorganic perovskite-based materials due to their unique optical, electrical, and structural properties. This study explored the influence of biaxial compressive and tensile strain on the optical, electrical, and structural attributes of the inorganic halide perovskites <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F) in detail, applying first-principles density-functional theory (FP-DFT). The work notably pioneered the identification of the Mg-cation's impact on the optical, electrical, and structural properties of inorganic perovskites. The semiconductor substances <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> have an indirect bandgap of 0.4726 eV, 1.4705 eV, 2.3284 eV between the points of R and Γ(gamma), and<span><math><mrow><mspace></mspace><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> have a direct bandgap of 3.5028 eV at the Γ(gamma)-point, based on the electronic band structures. The bandgaps of the <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> and <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> Perovskites have band gaps of 0.6477 eV, 1.8032 eV, 2.6710 eV, and 4.3676 eV, while the spin-orbital coupling (SOC) quantum effect is also gradually taken into account. Similarly, bandgaps of all structures tend to increase with compressive load and decrease under tensile strain. The visible part of the spectrum can be significantly absorbed, exhibited by losses of electron ratios, owing to optical metrics like dielectric functions, absorption parameters, heat capacity, entropy, Elastic constants, Poisson's ratio, anisotropic factor, Pugh's ratio, bulk modulus, and the band characteristics of these materials. Reduced compressive strain leads to a redshift in the dielectric constant, reaching its highest value of <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F), whereas reductions in tensile strain cause
{"title":"From static to tunable: Strain-engineered functional modulation in Mg3PX3(X = I, Br, Cl, and F) inorganic perovskites using first-principles calculations","authors":"I.K. Gusral Ghosh Apurba , Md Rasidul Islam , Okba Saidani , Farhad Ilahi Bakhsh , Sourav Roy , A.M. Quraishi , Sobhi M. Gomha , Md Masud Rana","doi":"10.1016/j.chphi.2026.101008","DOIUrl":"10.1016/j.chphi.2026.101008","url":null,"abstract":"<div><div>Over several years, solar technology has been concentrating on inorganic perovskite-based materials due to their unique optical, electrical, and structural properties. This study explored the influence of biaxial compressive and tensile strain on the optical, electrical, and structural attributes of the inorganic halide perovskites <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F) in detail, applying first-principles density-functional theory (FP-DFT). The work notably pioneered the identification of the Mg-cation's impact on the optical, electrical, and structural properties of inorganic perovskites. The semiconductor substances <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> have an indirect bandgap of 0.4726 eV, 1.4705 eV, 2.3284 eV between the points of R and Γ(gamma), and<span><math><mrow><mspace></mspace><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> have a direct bandgap of 3.5028 eV at the Γ(gamma)-point, based on the electronic band structures. The bandgaps of the <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> and <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> Perovskites have band gaps of 0.6477 eV, 1.8032 eV, 2.6710 eV, and 4.3676 eV, while the spin-orbital coupling (SOC) quantum effect is also gradually taken into account. Similarly, bandgaps of all structures tend to increase with compressive load and decrease under tensile strain. The visible part of the spectrum can be significantly absorbed, exhibited by losses of electron ratios, owing to optical metrics like dielectric functions, absorption parameters, heat capacity, entropy, Elastic constants, Poisson's ratio, anisotropic factor, Pugh's ratio, bulk modulus, and the band characteristics of these materials. Reduced compressive strain leads to a redshift in the dielectric constant, reaching its highest value of <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F), whereas reductions in tensile strain cause","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101008"},"PeriodicalIF":4.3,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921784","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}
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.
{"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, Genta Egawa, 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 (BiFeO<sub>3</sub>) 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 BiFeO<sub>3</sub> 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<sup>–5</sup> A to 10<sup>–7</sup> A. Here, while fabricating high quality BiFeO<sub>3</sub> 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 BiFeO<sub>3</sub> 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":"2026-01-08","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}
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