Pub Date : 2026-01-08DOI: 10.1016/j.inoche.2026.116153
M. Kanagalakshmi, S. Gopika Devi, Anitha Pius
A pectin-based Ag-TiO2-Ficus carica L. biocomposite hydrogel was fabricated and evaluated for its potential in diabetic wound healing. It exhibited a uniform, porous structure with the incorporation of Ag-doped TiO2 nanoparticles within the pectin framework, as evidenced by FTIR, XRD, SEM and GC–MS analyses. The hydrogel exhibited extremely potent antibacterial activity (0.9 μg/mL) against S. aureus and E. coli, along with strong antioxidant activity (67%) and anti-inflammatory activity (79%). In addition, superior antidiabetic potential was also demonstrated through α-amylase inhibition (66.37%) and inhibition of α-glucosidase by 74.13%. Excellent hemocompatibility (2.44% hemolysis), very good viability of fibroblasts (up to 97%), and significant cell migration (wound closure by 90.73%) demonstrate overall cytocompatibility. Apart from these properties, its optimal mechanical integrity and moisture-retention ability make it a suitable candidate for treating chronic wound conditions. In brief, the Ag-TiO2-pectin composite hydrogel is an extremely promising inorganic-biopolymer hybrid system for advanced wound care in diabetes.
{"title":"In vitro cytocompatibility and molecular docking studies of a pectin-Ag-TiO2 nanocomposite hydrogel for enhanced diabetic wound healing","authors":"M. Kanagalakshmi, S. Gopika Devi, Anitha Pius","doi":"10.1016/j.inoche.2026.116153","DOIUrl":"10.1016/j.inoche.2026.116153","url":null,"abstract":"<div><div>A pectin-based Ag-TiO<sub>2</sub>-<em>Ficus carica</em> L. biocomposite hydrogel was fabricated and evaluated for its potential in diabetic wound healing. It exhibited a uniform, porous structure with the incorporation of Ag-doped TiO<sub>2</sub> nanoparticles within the pectin framework, as evidenced by FTIR, XRD, SEM and GC–MS analyses. The hydrogel exhibited extremely potent antibacterial activity (0.9 μg/mL) against <em>S. aureus</em> and <em>E. coli</em>, along with strong antioxidant activity (67%) and anti-inflammatory activity (79%). In addition, superior antidiabetic potential was also demonstrated through α-amylase inhibition (66.37%) and inhibition of α-glucosidase by 74.13%. Excellent hemocompatibility (2.44% hemolysis), very good viability of fibroblasts (up to 97%), and significant cell migration (wound closure by 90.73%) demonstrate overall cytocompatibility. Apart from these properties, its optimal mechanical integrity and moisture-retention ability make it a suitable candidate for treating chronic wound conditions. In brief, the Ag-TiO<sub>2</sub>-pectin composite hydrogel is an extremely promising inorganic-biopolymer hybrid system for advanced wound care in diabetes.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116153"},"PeriodicalIF":5.4,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","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.inoche.2025.116078
Hussin A.M. Ahmed , Bahig M. Atia
The effectiveness of a new m-phenylenediamine-based polyvinyl chloride adsorbent (PVC-PHDA) was thoroughly studied for its ability to remove selenium ions from water, especially from drinking water containing selenium at 30 μg/L. The adsorbent was extensively characterized using various analytical techniques, confirming its successful synthesis and structural stability. Key experimental parameters, such as pH, mixing time, initial selenium concentration, amount of adsorbent, co-ion interference, temperature, and elution agents, were carefully optimized. Under optimal conditions (25 °C, pH 3, 15 min shaking, initial concentration of 150 mg/L), PVC-PHDA achieved a maximum uptake capacity of 63.2 mg/g, effectively removing up to 127 mg/L of Se4+ ions. The Langmuir isotherm model best fits the experimental data, estimating a maximum adsorption capacity of 62.11 mg/g, closely matching actual results. Kinetic analysis showed that the adsorption involved both first- and second-order mechanisms, with predicted capacities of 63.62 mg/g and 64.14 mg/g, respectively. The Dubinin-Radushkevich (D-R) treatment approved that the value of adsorption energy E (kJ/mol) is 9.805, implying that the adsorption process proceeds via chemisorption. Furthermore, the theoretical saturation capacity, qD (mg/g), is equal to 65.56 mg/g. Moreover, Temkin isotherm concluded that the value of bT is equal to 9.91, which is approximately equal to the values of the adsorption energy of the D-R isotherm. Thermodynamic analysis indicated the process was spontaneous (ΔG < 0), exothermic (ΔH = −27.12 kJ/mol), and more favorable at lower temperatures. Notably, 99 % of adsorbed selenium was successfully recovered using a 2 M H2SO4 solution, demonstrating the material's excellent regenerability. The adsorbent also showed strong selectivity among various co-ions. According to WHO and EPA guidelines, a single application of PVC-PHDA can reduce selenium levels in drinking water below the safety limit of 30 μg/L.
{"title":"Decontamination of Se (IV) ions from aqueous solution by an m-phenylenediamine-based polyvinyl chloride adsorbent: Equilibrium, kinetic and thermodynamic studies","authors":"Hussin A.M. Ahmed , Bahig M. Atia","doi":"10.1016/j.inoche.2025.116078","DOIUrl":"10.1016/j.inoche.2025.116078","url":null,"abstract":"<div><div>The effectiveness of a new <em>m</em>-phenylenediamine-based polyvinyl chloride adsorbent (PVC-PHDA) was thoroughly studied for its ability to remove selenium ions from water, especially from drinking water containing selenium at 30 μg/L. The adsorbent was extensively characterized using various analytical techniques, confirming its successful synthesis and structural stability. Key experimental parameters, such as pH, mixing time, initial selenium concentration, amount of adsorbent, co-ion interference, temperature, and elution agents, were carefully optimized. Under optimal conditions (25 °C, pH 3, 15 min shaking, initial concentration of 150 mg/L), PVC-PHDA achieved a maximum uptake capacity of 63.2 mg/g, effectively removing up to 127 mg/L of Se<sup>4+</sup> ions. The Langmuir isotherm model best fits the experimental data, estimating a maximum adsorption capacity of 62.11 mg/g, closely matching actual results. Kinetic analysis showed that the adsorption involved both first- and second-order mechanisms, with predicted capacities of 63.62 mg/g and 64.14 mg/g, respectively. The Dubinin-Radushkevich (D-R) treatment approved that the value of adsorption energy E (kJ/mol) is 9.805, implying that the adsorption process proceeds via chemisorption. Furthermore, the theoretical saturation capacity, q<sub>D</sub> (mg/g), is equal to 65.56 mg/g. Moreover, Temkin isotherm concluded that the value of b<sub>T</sub> is equal to 9.91, which is approximately equal to the values of the adsorption energy of the D-R isotherm. Thermodynamic analysis indicated the process was spontaneous (ΔG < 0), exothermic (ΔH = −27.12 kJ/mol), and more favorable at lower temperatures. Notably, 99 % of adsorbed selenium was successfully recovered using a 2 M H<sub>2</sub>SO<sub>4</sub> solution, demonstrating the material's excellent regenerability. The adsorbent also showed strong selectivity among various co-ions. According to WHO and EPA guidelines, a single application of PVC-PHDA can reduce selenium levels in drinking water below the safety limit of 30 μg/L.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116078"},"PeriodicalIF":5.4,"publicationDate":"2026-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-07DOI: 10.1016/j.inoche.2025.116131
Shimaa M. Abdel-Fatah , Laila H. Abdel-Rahman , Amani A. Abdelghani , Mohamed R. Shehata , Ayman Nafady
In this work, an imine ligand was created by condensing 2-amino-3-hydroxypyridine with o-vanillin. Schiff base complexes of Ca(II), Mg(II), and VO(II) were developed and characterized through IR, TGA, UV/Vis, and 1H NMR procedures in conjunction with elemental (CHN) analysis, mass spectrometry, conductivity, magnetic characteristics, and powder X-ray diffraction (XRD). The octahedral forms of the Ca(II) and Mg(II) are verified by spectrophotometric and magnetic susceptibility examinations. All complexes exhibit outstanding antimicrobial properties against a range of bacterial and fungal species, as demonstrated by biological research. The overall sequence of antimicrobial effectiveness was VO(II) > Mg(II) > Ca(II) > H₂D, with the VO(II) complex displaying the greatest antibacterial potency and the widest inhibition zone towards Gram-negative bacteria. In contrast, antifungal assays towards Aspergillus flavus revealed an activity trend of Ca(II) > Mg(II) > VO(II) > H₂D, with the Ca(II) complex displaying the greatest antifungal potency. Moreover, the synthesized complexes exhibited significant cytotoxic potency towards cancer cell lines, particularly HCT-116, with the Ca(II) complex displaying the highest anticancer activity (IC50 = 5.36)when compared to Vinblastine. In addition, these compounds demonstrated remarkable free radical scavenging potential, highlighting their promising antioxidant properties. Theoretically, the equilibrium geometries of the ligand and its metal complexes were optimized via Density Functional Theory (DFT) simulations. Finally, to clarify the potential binding mechanisms of the developed complexes to the active sites of bacterial and human DNA receptors, molecular docking experiments were conducted.
{"title":"Synthesis of Ca(II), Mg(II), and VO(II) tridentate Schiff Base complexes as potential antitumor candidates: Spectroscopic, antioxidant activity, DFT, and DNA docking studies","authors":"Shimaa M. Abdel-Fatah , Laila H. Abdel-Rahman , Amani A. Abdelghani , Mohamed R. Shehata , Ayman Nafady","doi":"10.1016/j.inoche.2025.116131","DOIUrl":"10.1016/j.inoche.2025.116131","url":null,"abstract":"<div><div>In this work, an imine ligand was created by condensing 2-amino-3-hydroxypyridine with o-vanillin. Schiff base complexes of Ca(II), Mg(II), and VO(II) were developed and characterized through IR, TGA, UV/Vis, and <sup>1</sup>H NMR procedures in conjunction with elemental (CHN) analysis, mass spectrometry, conductivity, magnetic characteristics, and powder X-ray diffraction (XRD). The octahedral forms of the Ca(II) and Mg(II) are verified by spectrophotometric and magnetic susceptibility examinations. All complexes exhibit outstanding antimicrobial properties against a range of bacterial and fungal species, as demonstrated by biological research. The overall sequence of antimicrobial effectiveness was VO(II) > Mg(II) > Ca(II) > H₂D, with the VO(II) complex displaying the greatest antibacterial potency and the widest inhibition zone towards Gram-negative bacteria. In contrast, antifungal assays towards Aspergillus flavus revealed an activity trend of Ca(II) > Mg(II) > VO(II) > H₂D, with the Ca(II) complex displaying the greatest antifungal potency. Moreover, the synthesized complexes exhibited significant cytotoxic potency towards cancer cell lines, particularly HCT-116, with the Ca(II) complex displaying the highest anticancer activity (IC<sub>50</sub> = 5.36)when compared to Vinblastine. In addition, these compounds demonstrated remarkable free radical scavenging potential, highlighting their promising antioxidant properties. Theoretically, the equilibrium geometries of the ligand and its metal complexes were optimized via Density Functional Theory (DFT) simulations. Finally, to clarify the potential binding mechanisms of the developed complexes to the active sites of bacterial and human DNA receptors, molecular docking experiments were conducted.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116131"},"PeriodicalIF":5.4,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study employs density functional theory (DFT) to investigate the structural and functional properties of the cubic double perovskite hydrides Ca2LiVH6 and Sr2LiVH6 for hydrogen storage applications. The compounds, crystallizing in the cubic structure, are confirmed to be thermodynamically, mechanically, and dynamically stable. Electronic structure calculations reveal semi-metallic behavior with dominant ionic bonding characterized by significant charge transfer. Analysis of the elastic constants confirms a brittle nature and indicates anisotropic mechanical behavior for Ca2LiVH6, in contrast to the isotropic character of Sr2LiVH6. The compounds also exhibit promising optoelectronic properties, including high ultraviolet absorption and a strong dielectric response. Most notably, the calculated hydrogen storage capacities are significant, with Ca2LiVH6 achieving gravimetric and volumetric capacities of 4.20 wt% and 24.8 kg.H2/m3, respectively, while Sr2LiVH6 demonstrates values of 2.53 wt% and 21.7 kg.H2/m3. These comprehensive results confirm the potential of these cubic perovskite hydrides as candidates for solid-state hydrogen storage.
{"title":"Ab initio analysis of double perovskite hydrides X2LiVH6 (X = Ca, Sr) for hydrogen storage","authors":"Noura Al-Zoubi , Hamzah Al-Khalidi , Abdalla Obeidat","doi":"10.1016/j.inoche.2026.116136","DOIUrl":"10.1016/j.inoche.2026.116136","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the structural and functional properties of the cubic double perovskite hydrides Ca<sub>2</sub>LiVH<sub>6</sub> and Sr<sub>2</sub>LiVH<sub>6</sub> for hydrogen storage applications. The compounds, crystallizing in the cubic structure, are confirmed to be thermodynamically, mechanically, and dynamically stable. Electronic structure calculations reveal semi-metallic behavior with dominant ionic bonding characterized by significant charge transfer. Analysis of the elastic constants confirms a brittle nature and indicates anisotropic mechanical behavior for Ca<sub>2</sub>LiVH<sub>6</sub>, in contrast to the isotropic character of Sr<sub>2</sub>LiVH<sub>6</sub>. The compounds also exhibit promising optoelectronic properties, including high ultraviolet absorption and a strong dielectric response. Most notably, the calculated hydrogen storage capacities are significant, with Ca<sub>2</sub>LiVH<sub>6</sub> achieving gravimetric and volumetric capacities of 4.20 wt% and 24.8 kg.H<sub>2</sub>/m<sup><strong>3</strong></sup>, respectively, while Sr<sub>2</sub>LiVH<sub>6</sub> demonstrates values of 2.53 wt% and 21.7 kg.H<sub>2</sub>/m<sup><strong>3</strong></sup>. These comprehensive results confirm the potential of these cubic perovskite hydrides as candidates for solid-state hydrogen storage.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116136"},"PeriodicalIF":5.4,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.inoche.2025.116128
Xin-Yi Pei, Juan-Tong Zhao, Wen-Yuan Wu, Sheng-Huan Xu, Min-Yu Liu, Rong Wan
Two novel metallo-organic helicates were synthesized through the self-assembly in acetonitrile solution by C2-symmetric amine 4,4′-(naphthalene-2,7-diylbis(oxy))dianiline, 2-pyridinecarboxaldehyde, and different metal centers: silver (I) trifluoromethanesulfonate (Ag(OTf)) and iron(II) trifluoromethanesulfonate (Fe(OTf)2) respectively. The helicate architectures were confirmed to be double-stranded Ag2L2 and triple-stranded Fe2L3 by 1H NMR spectroscopy, HRMS technology and XRD structural analysis. Further host-guest interactions between the helicates and a number of guest molecules were investigated through 1H NMR experiments. The interaction patterns not only depend on the charge or geometric configuration of guests, but especially on the distinct architecture feature of the two helices with identical ligand. The double helicate with crossed ligand arrangement exhibited significant binding with sodium tetraphenylborate (NaBPh4), primarily attributed to peripheral C-H···π interactions occurring in multi-sites. In contrast, the triple helicate demonstrated notable host-guest interactions with planar 1-hydroxypyrene, mainly arising from single-site C-H···π interactions via complementary arrangement to central groove surrounded by parallel naphthalene groups. Further quantitative binding stoichiometry revealed that all two helicates formed 1:1 host-guest binding with their respective guests.
{"title":"Self-assembly and distinct guest-binding behaviors of double helicate Ag2L2 and triple helicate Fe2L3","authors":"Xin-Yi Pei, Juan-Tong Zhao, Wen-Yuan Wu, Sheng-Huan Xu, Min-Yu Liu, Rong Wan","doi":"10.1016/j.inoche.2025.116128","DOIUrl":"10.1016/j.inoche.2025.116128","url":null,"abstract":"<div><div>Two novel metallo-organic helicates were synthesized through the self-assembly in acetonitrile solution by <em>C</em><sub><em>2</em></sub>-symmetric amine 4,4′-(naphthalene-2,7-diylbis(oxy))dianiline, 2-pyridinecarboxaldehyde, and different metal centers: silver (I) trifluoromethanesulfonate (Ag(OTf)) and iron(II) trifluoromethanesulfonate (Fe(OTf)<sub>2</sub>) respectively. The helicate architectures were confirmed to be double-stranded Ag<sub>2</sub>L<sub>2</sub> and triple-stranded Fe<sub>2</sub>L<sub>3</sub> by <sup>1</sup>H NMR spectroscopy, HRMS technology and XRD structural analysis. Further host-guest interactions between the helicates and a number of guest molecules were investigated through <sup>1</sup>H NMR experiments. The interaction patterns not only depend on the charge or geometric configuration of guests, but especially on the distinct architecture feature of the two helices with identical ligand. The double helicate with crossed ligand arrangement exhibited significant binding with sodium tetraphenylborate (NaBPh<sub>4</sub>), primarily attributed to peripheral C-H···π interactions occurring in multi-sites. In contrast, the triple helicate demonstrated notable host-guest interactions with planar 1-hydroxypyrene, mainly arising from single-site C-H···π interactions via complementary arrangement to central groove surrounded by parallel naphthalene groups. Further quantitative binding stoichiometry revealed that all two helicates formed 1:1 host-guest binding with their respective guests.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116128"},"PeriodicalIF":5.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.inoche.2025.116124
Amarpreet K. Kalra , Shramila Yadav , Namita Khandpur Johar , Mansi Y. Chaoudhary , Neeta Azad , Meenakshi Gupta
The present work explores the utilization of a perished antibiotic drug, gatifloxacin (GTF), as an inhibiting species for mild steel (MS) exposed to 0.5 M sulfuric acid solution. A combination of weight loss, electrochemical methods, surface analysis, and computational modelling was employed to evaluate its performance. Weight loss measurements revealed a progressive reduction in corrosion rate with increasing inhibitor concentration, accompanied by a corresponding rise in surface coverage and inhibition efficiency, exhibiting optimum performance of 97.2 % at 1100 ppm in the ambient environment. SEM and AFM analysis of MS specimens treated with GTF (1100 ppm) confirmed the formation of a uniform, protective surface film, responsible for the enhanced inhibition. Adsorption of GTF molecules onto the steel surface followed Temkin's isotherm, and thermodynamic and kinetic parameters (, , Eₐ) indicated mixed adsorption, with chemisorption predominating at lower temperatures. Electrochemical impedance analysis revealed that GTF effectively impedes MS corrosion by developing a stable chemisorbed film, represented by the significant increase in Rct and decreased Cdl values in the presence of GTF. DFT analysis revealed the electronic structure of GTF, including HOMO–LUMO energies, band gap, and Mulliken charge distribution, thereby identifying the active regions responsible for bonding with the Fe surface and validating the hypothesized inhibition mechanism. Molecular dynamics (MD) simulations further supported the experimental findings, showing a highly favorable adsorption energy (−9637.05 kcal mol−1), consistent with the spontaneous and stable adsorption of GTF molecules on the mild steel surface. Taken together, the harmony between experimental observations and computational results underscores the potential of expired gatifloxacin as a potent and environmentally sustainable inhibitor for mitigating the corrosion of mild steel in acidic environments.
{"title":"Repurposing expired antibiotic gatifloxacin for mild steel protection in sulfuric acid: electrochemical, surface, and quantum chemical studies","authors":"Amarpreet K. Kalra , Shramila Yadav , Namita Khandpur Johar , Mansi Y. Chaoudhary , Neeta Azad , Meenakshi Gupta","doi":"10.1016/j.inoche.2025.116124","DOIUrl":"10.1016/j.inoche.2025.116124","url":null,"abstract":"<div><div>The present work explores the utilization of a perished antibiotic drug, gatifloxacin (GTF), as an inhibiting species for mild steel (MS) exposed to 0.5 M sulfuric acid solution. A combination of weight loss, electrochemical methods, surface analysis, and computational modelling was employed to evaluate its performance. Weight loss measurements revealed a progressive reduction in corrosion rate with increasing inhibitor concentration, accompanied by a corresponding rise in surface coverage and inhibition efficiency, exhibiting optimum performance of 97.2 % at 1100 ppm in the ambient environment. SEM and AFM analysis of MS specimens treated with GTF (1100 ppm) confirmed the formation of a uniform, protective surface film, responsible for the enhanced inhibition. Adsorption of GTF molecules onto the steel surface followed Temkin's isotherm, and thermodynamic and kinetic parameters (<span><math><mo>∆</mo><msubsup><mi>G</mi><mi>ads</mi><mn>0</mn></msubsup></math></span>, <span><math><mo>∆</mo><msubsup><mi>H</mi><mi>ads</mi><mn>0</mn></msubsup><mo>,</mo><mo>∆</mo><msubsup><mi>S</mi><mi>ads</mi><mn>0</mn></msubsup></math></span>, Eₐ) indicated mixed adsorption, with chemisorption predominating at lower temperatures. Electrochemical impedance analysis revealed that GTF effectively impedes MS corrosion by developing a stable chemisorbed film, represented by the significant increase in R<sub>ct</sub> and decreased C<sub>dl</sub> values in the presence of GTF. DFT analysis revealed the electronic structure of GTF, including HOMO–LUMO energies, band gap, and Mulliken charge distribution, thereby identifying the active regions responsible for bonding with the Fe surface and validating the hypothesized inhibition mechanism. Molecular dynamics (MD) simulations further supported the experimental findings, showing a highly favorable adsorption energy (−9637.05 kcal mol<sup>−1</sup>), consistent with the spontaneous and stable adsorption of GTF molecules on the mild steel surface. Taken together, the harmony between experimental observations and computational results underscores the potential of expired gatifloxacin as a potent and environmentally sustainable inhibitor for mitigating the corrosion of mild steel in acidic environments.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116124"},"PeriodicalIF":5.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145924265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.inoche.2025.116110
Zabiullah Khalil Ahmed Khatik, Pravin Onkar Patil
Covalent organic frameworks (COFs) have emerged as a promising class of porous, crystalline materials with tunable structures and multifunctional properties, making them highly suitable for environmental remediation. This review provides an integrated overview of the fundamental aspects of COFs, including structural design, synthetic strategies, and key physicochemical features that govern their performance as adsorbents and fluorescent sensors. Along with the adsorption mechanisms, structural factors influencing adsorption efficiency, and recent progress in COF-based removal of pesticides are elaborated. In parallel, we explained fluorescence mechanisms, design principles for enhancing sensing performance, and the growing use of COFs for selective and sensitive antibiotic detection. Although several reviews have discussed COF development and general applications, none have jointly emphasized the dual roles of COFs as both adsorbents and fluorescent probes, particularly in the context of pesticide and antibiotic remediation, the two pollutant classes of increasing ecological and health concern. By filling these gaps in current literature, this review is significant because it establishes clear structure-function relationships, summarizes practical design guidelines, and highlights emerging application-oriented advances. This consolidated perspective is intended to guide future material development and accelerate innovation in COF-based extraction and sensing technologies for sustainable environmental monitoring.
{"title":"Covalent organic frameworks as sustainable adsorbents and fluorescent sensors for organic pollutants","authors":"Zabiullah Khalil Ahmed Khatik, Pravin Onkar Patil","doi":"10.1016/j.inoche.2025.116110","DOIUrl":"10.1016/j.inoche.2025.116110","url":null,"abstract":"<div><div>Covalent organic frameworks (COFs) have emerged as a promising class of porous, crystalline materials with tunable structures and multifunctional properties, making them highly suitable for environmental remediation. This review provides an integrated overview of the fundamental aspects of COFs, including structural design, synthetic strategies, and key physicochemical features that govern their performance as adsorbents and fluorescent sensors. Along with the adsorption mechanisms, structural factors influencing adsorption efficiency, and recent progress in COF-based removal of pesticides are elaborated. In parallel, we explained fluorescence mechanisms, design principles for enhancing sensing performance, and the growing use of COFs for selective and sensitive antibiotic detection. Although several reviews have discussed COF development and general applications, none have jointly emphasized the dual roles of COFs as both adsorbents and fluorescent probes, particularly in the context of pesticide and antibiotic remediation, the two pollutant classes of increasing ecological and health concern. By filling these gaps in current literature, this review is significant because it establishes clear structure-function relationships, summarizes practical design guidelines, and highlights emerging application-oriented advances. This consolidated perspective is intended to guide future material development and accelerate innovation in COF-based extraction and sensing technologies for sustainable environmental monitoring.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116110"},"PeriodicalIF":5.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145924267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.inoche.2026.116146
Song Yang , Jian-wei Wang , Xun-yong Yang , Ying-zi He , Zuo Li , Ying-fei Yi , Hong Lu , Zu-hong Xiong , Xu Wang
Multiferroic materials exhibit significant potential for next-generation microelectronics and energy storage applications due to their coupled ferroelectric and magnetic properties. Herein, BiFe0.98Mn0.02O3 (BFMO) thin films were deposited on BaTiO3 (BTO)/Pt/Ti/SiO2/Si substrates using sol-gel spin coating, with BTO serving as a buffer layer. X-ray diffraction and scanning electron microscopy revealed well-oriented growth and densified microstructures with reduced grain size in the BiFe0.98Mn0.02O3/BaTiO3 (BFMO/BTO) bilayer. The BFMO/BTO heterostructure exhibited a marginally higher dielectric constant and lower dielectric loss compared to single-layer BTO films, attributed to interfacial polarization and synergistic interactions between layers. Moreover, a notably low leakage current density on the order of 10−6 A/cm2 is observed for the BFMO/BTO films at an applied field of ±300 kV/cm. Furthermore, the BFMO/BTO heterostructure films exhibit remarkably enhanced saturation magnetization of 52 emu/cc and improved maximum polarization of 31.43 μC/cm2 at RT compared to single-layer films. The polarization-electric field (P-E) hysteresis loops indicated slim hysteresis with reduced coercive fields in the BFMO/BTO heterostructure, suggesting improved ferroelectric switching dynamics. In particular, the BFMO/BTO film achieved a remarkable recoverable energy storage density (Wrec) of 9.99 J/cm3 at 450 kV/cm. These findings highlight the critical role of interfacial engineering in optimizing multiferroic and energy storage properties, offering valuable insights for moderate electric field energy storage devices.
{"title":"Interfacial engineering of BFMO/BTO heterostructured films for enhanced multiferroic and energy storage applications","authors":"Song Yang , Jian-wei Wang , Xun-yong Yang , Ying-zi He , Zuo Li , Ying-fei Yi , Hong Lu , Zu-hong Xiong , Xu Wang","doi":"10.1016/j.inoche.2026.116146","DOIUrl":"10.1016/j.inoche.2026.116146","url":null,"abstract":"<div><div>Multiferroic materials exhibit significant potential for next-generation microelectronics and energy storage applications due to their coupled ferroelectric and magnetic properties. Herein, BiFe<sub>0.98</sub>Mn<sub>0.02</sub>O<sub>3</sub> (BFMO) thin films were deposited on BaTiO<sub>3</sub> (BTO)/Pt/Ti/SiO<sub>2</sub>/Si substrates using sol-gel spin coating, with BTO serving as a buffer layer. X-ray diffraction and scanning electron microscopy revealed well-oriented growth and densified microstructures with reduced grain size in the BiFe<sub>0.98</sub>Mn<sub>0.02</sub>O<sub>3</sub>/BaTiO<sub>3</sub> (BFMO/BTO) bilayer. The BFMO/BTO heterostructure exhibited a marginally higher dielectric constant and lower dielectric loss compared to single-layer BTO films, attributed to interfacial polarization and synergistic interactions between layers. Moreover, a notably low leakage current density on the order of 10<sup>−6</sup> A/cm<sup>2</sup> is observed for the BFMO/BTO films at an applied field of ±300 kV/cm. Furthermore, the BFMO/BTO heterostructure films exhibit remarkably enhanced saturation magnetization of 52 emu/cc and improved maximum polarization of 31.43 μC/cm<sup>2</sup> at RT compared to single-layer films. The polarization-electric field (<em>P</em>-<em>E</em>) hysteresis loops indicated slim hysteresis with reduced coercive fields in the BFMO/BTO heterostructure, suggesting improved ferroelectric switching dynamics. In particular, the BFMO/BTO film achieved a remarkable recoverable energy storage density (<em>W</em><sub><em>rec</em></sub>) of 9.99 J/cm<sup>3</sup> at 450 kV/cm. These findings highlight the critical role of interfacial engineering in optimizing multiferroic and energy storage properties, offering valuable insights for moderate electric field energy storage devices.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116146"},"PeriodicalIF":5.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We report in this paper a low-price catalyst, perchloric acid-doped natural phosphate (PAc@NP), that increases the efficiency of the glycosylation process for the synthesis of cyclic nucleosides using reflux conditions. Most current methods use expensive catalysts as a suitable alternative, which can be achieved by using sustainable development goals to develop antiviral agents against the hepatitis C virus. The PAc@NP catalyst was highly stable and efficient throughout three cycles, delivering product yields in the range of 84 % and 60 %. Molecular docking results demonstrated that compounds 2a, 2b and 2c had higher binding energies −7.2 kcal/mol, −8 kcal/mol, and − 7.7 kcal/mol compared to the reference medicine ribavirin. Hence, ADME analysis verifies the favorable pharmacokinetic properties of the synthesized compounds, which is evidence of their promising activity as new antiviral agents. MD simulations of 100 ns showed the greatest dynamic stability of Complex-2 when interacting with the 2KU0 target protein. Such an outcome predicts Complex-2 as the most prospective lead inhibitor and justifies the promoted approach in this particular case of therapeutic research, emphasizing the HCV-related drug development.
{"title":"New catalyst for synthesis of cyclic nucleosides: Insights into silyl-Hilbert-Johnson reaction, ADME survey, dynamic simulation and molecular docking studies targeting HCV","authors":"Ghizlane Lahlalate , Yassine Riadi , Ali Altharawi , Abdellah Zeroual , Taibah Aldakhil , Driss Ouzebla , Abdulmalik S.A. Altamimi , Rachid Hsissou","doi":"10.1016/j.inoche.2025.116127","DOIUrl":"10.1016/j.inoche.2025.116127","url":null,"abstract":"<div><div>We report in this paper a low-price catalyst, perchloric acid-doped natural phosphate (PAc@NP), that increases the efficiency of the glycosylation process for the synthesis of cyclic nucleosides using reflux conditions. Most current methods use expensive catalysts as a suitable alternative, which can be achieved by using sustainable development goals to develop antiviral agents against the hepatitis C virus. The PAc@NP catalyst was highly stable and efficient throughout three cycles, delivering product yields in the range of 84 % and 60 %. Molecular docking results demonstrated that compounds <strong>2a</strong>, <strong>2b</strong> and <strong>2c</strong> had higher binding energies −7.2 kcal/mol, −8 kcal/mol, and − 7.7 kcal/mol compared to the reference medicine ribavirin. Hence, ADME analysis verifies the favorable pharmacokinetic properties of the synthesized compounds, which is evidence of their promising activity as new antiviral agents. MD simulations of 100 ns showed the greatest dynamic stability of Complex-2 when interacting with the 2KU0 target protein. Such an outcome predicts Complex-2 as the most prospective lead inhibitor and justifies the promoted approach in this particular case of therapeutic research, emphasizing the HCV-related drug development.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116127"},"PeriodicalIF":5.4,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145915108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Covalent organic frameworks (COFs) have attained great attraction from researchers in recent years due to their diverse applications arising from tunable porosity, excellent chemical stability and π-conjugated networks. Imine-linked COFs are typically prepared through Schiff-base condensation reactions, which often involve acidic conditions, high temperatures, low-pressure environments and prolonged reaction times. In this study, we report the catalytic synthesis of an imine-linked COF under mild conditions and reduced reaction time, which functions as a promising fluorescent sensor for the sensitive and selective detection of hazardous organic pollutants in aqueous environments. COF was successfully synthesized via a Schiff-base condensation reaction between 1,3,5-tris(4-aminophenyl) triazine and terephthaldehyde using lead (II) chloride as a Lewis acid catalyst, achieving framework formation within 24 h. The resulting COF exhibited high crystallinity and a well-ordered porous structure, as confirmed by FTIR spectroscopy, powder X-ray diffraction, high-resolution transmission electron microscopy and Brunauer–Emmett–Teller surface area analysis. The synthesized COF exhibited excellent selectivity and sensitivity towards the detection of p-nitrophenol (PNP) in water, achieving a low detection limit of 2.778 μM. The fluorescence quenching behavior was attributed to a photoinduced electron transfer (PET) mechanism. Furthermore, the practical applicability of the sensor was also evaluated for different environmental water samples. This work highlights the role of an imine-linked Covalent Organic Framework as an efficient fluorescence-based sensor for monitoring environmental pollutants.
{"title":"Facile metal-catalyzed fabrication of 2D fluorescent covalent organic framework for sensing of p-nitrophenol","authors":"Harpreet Kaur , Uday Karanbir Singh , Pushpinder Kaur , Kulvinder Singh , Surinder Kumar Mehta , Richa Rastogi","doi":"10.1016/j.inoche.2026.116141","DOIUrl":"10.1016/j.inoche.2026.116141","url":null,"abstract":"<div><div>Covalent organic frameworks (COFs) have attained great attraction from researchers in recent years due to their diverse applications arising from tunable porosity, excellent chemical stability and π-conjugated networks. Imine-linked COFs are typically prepared through Schiff-base condensation reactions, which often involve acidic conditions, high temperatures, low-pressure environments and prolonged reaction times. In this study, we report the catalytic synthesis of an imine-linked COF under mild conditions and reduced reaction time, which functions as a promising fluorescent sensor for the sensitive and selective detection of hazardous organic pollutants in aqueous environments. COF was successfully synthesized via a Schiff-base condensation reaction between 1,3,5-tris(4-aminophenyl) triazine and terephthaldehyde using lead (II) chloride as a Lewis acid catalyst, achieving framework formation within 24 h. The resulting COF exhibited high crystallinity and a well-ordered porous structure, as confirmed by FTIR spectroscopy, powder X-ray diffraction, high-resolution transmission electron microscopy and Brunauer–Emmett–Teller surface area analysis. The synthesized COF exhibited excellent selectivity and sensitivity towards the detection of <em>p</em>-nitrophenol (PNP) in water, achieving a low detection limit of 2.778 μM. The fluorescence quenching behavior was attributed to a photoinduced electron transfer (PET) mechanism. Furthermore, the practical applicability of the sensor was also evaluated for different environmental water samples. This work highlights the role of an imine-linked Covalent Organic Framework as an efficient fluorescence-based sensor for monitoring environmental pollutants.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"185 ","pages":"Article 116141"},"PeriodicalIF":5.4,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号