Pub Date : 2026-01-06DOI: 10.1016/j.rechem.2026.103032
Srujal Kacha , Anand Anbarasu
Nosocomial infections caused by Pseudomonas aeruginosa (P. aeruginosa) display a significant threat with high levels of multi-drug resistance against current antibiotic treatments. Beta-lactamases (BLs) are major contributors to resistance acquisition against beta-lactams. Pseudomonas-derived cephalosporinase (PDC-3) and New Delhi Metallo beta-lactamases (NDM-1) are frequently occurring BLs in Carbapenem Resistant P. aeruginosa (CRPA) population, in India. The study evaluates phytocompounds for their beta-lactamase inhibitory potential against PDC-3 and NDM-1 of P. aeruginosa, employing an in-silico approach. Phytocompounds were screened for their drug likeness based on pharmacokinetic and toxicity parameters, followed by molecular docking, molecular dynamics simulations, and density functional theory analyses. Carotol emerged as the most promising candidate, possessing favourable docking scores of −5.92 kcal/mol and − 5.94 kcal/mol with PDC-3 NDM-1, respectively. Molecular dynamics simulations further confirmed stable and consistent interactions of carotol with both enzymes. Although the in vitro validations would strengthen the proposal of carotol as a potent beta-lactamase inhibitor.
{"title":"Computational identification of carotol as a potent inhibitor of PDC-3 and NDM-1 β-lactamases in Pseudomonas aeruginosa","authors":"Srujal Kacha , Anand Anbarasu","doi":"10.1016/j.rechem.2026.103032","DOIUrl":"10.1016/j.rechem.2026.103032","url":null,"abstract":"<div><div>Nosocomial infections caused by <em>Pseudomonas aeruginosa</em> (<em>P. aeruginosa</em>) display a significant threat with high levels of multi-drug resistance against current antibiotic treatments. Beta-lactamases (BLs) are major contributors to resistance acquisition against beta-lactams. <em>Pseudomonas</em>-derived cephalosporinase (PDC-3) and New Delhi Metallo beta-lactamases (NDM-1) are frequently occurring BLs in Carbapenem Resistant <em>P. aeruginosa</em> (CRPA) population, in India. The study evaluates phytocompounds for their beta-lactamase inhibitory potential against PDC-3 and NDM-1 of <em>P. aeruginosa</em>, employing an in-silico approach. Phytocompounds were screened for their drug likeness based on pharmacokinetic and toxicity parameters, followed by molecular docking, molecular dynamics simulations, and density functional theory analyses. Carotol emerged as the most promising candidate, possessing favourable docking scores of −5.92 kcal/mol and − 5.94 kcal/mol with PDC-3 NDM-1, respectively. Molecular dynamics simulations further confirmed stable and consistent interactions of carotol with both enzymes. Although the in vitro validations would strengthen the proposal of carotol as a potent beta-lactamase inhibitor.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103032"},"PeriodicalIF":4.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922084","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 : 2026-01-06DOI: 10.1016/j.rechem.2025.103024
Jia-Yi Shi , Meng-Qi Lu , Ming-Yu Dong , Xin Xiong , Juan Yang , Xue-Fei Song , Gui-Mei Tang , Yong-Tao Wang
Pesudopolymorphism/polymorphism significantly impacts the physical properties of crystalline materials, making the discovery and characterization of new pesudopolymorphs/polymorphs crucial for material science. This study aimed to characterize a newly discovered pseudopolymorph of 3,3′-(4-amino-4H-1,2,4-triazole-3,5-diyl)diphenol (β-3OH) obtained from ethanol crystallization, compare its structural and physicochemical properties with the known methanol-derived polymorph (α-3OH), and determine their relative stability. The novel β-3OH was characterized using single-crystal X-ray diffraction (SCXRD), infrared (IR) spectroscopy, ultraviolet-visible (UV–vis) spectroscopy, powder X-ray diffraction (PXRD), and differential scanning calorimetry (DSC). Hirshfeld surface analysis and energy framework calculations were employed to understand intermolecular interactions and lattice energies. SCXRD revealed β-3OH crystallizes in the monoclinic I2/a space group. Structural analysis showed different hydroxyl group orientations and molecular conformations (cis/trans isomers) compared to α-3OH. β-3OH exhibited a higher luminescent emission maximum (428 nm vs. 414 nm for α-3OH). Hirshfeld surface analysis correlated larger stacking distances and phenyl-triazole dihedral angles in β-3OH with specific C⋯H/C⋯C contacts. DSC data and fusion rules determined β-3OH shows a monotropic relationship. Energy framework calculations demonstrated significantly stronger intermolecular interactions (electrostatic, dispersion, polarization, repulsion, total) in β-3OH. Comprehensive characterization confirms the successful isolation of a new pseudopolymorph, β-3OH. The combined structural, spectroscopic, thermal, and computational analyses consistently demonstrate that β-3OH is thermodynamically more stable than α-3OH, attributed to its enhanced network of intermolecular interactions.
{"title":"Unraveling structure-property relationships in pseudopolymorphic 3,3′-(4-amino-1,2,4-triazol-3,5-diyl)diphenol: Insights from advanced crystallographic analysis (Hirshfeld surfaces, Energy frameworks), thermal behavior, and luminescent properties","authors":"Jia-Yi Shi , Meng-Qi Lu , Ming-Yu Dong , Xin Xiong , Juan Yang , Xue-Fei Song , Gui-Mei Tang , Yong-Tao Wang","doi":"10.1016/j.rechem.2025.103024","DOIUrl":"10.1016/j.rechem.2025.103024","url":null,"abstract":"<div><div>Pesudopolymorphism/polymorphism significantly impacts the physical properties of crystalline materials, making the discovery and characterization of new pesudopolymorphs/polymorphs crucial for material science. This study aimed to characterize a newly discovered pseudopolymorph of 3,3′-(4-amino-4H-1,2,4-triazole-3,5-diyl)diphenol (<em>β-</em><strong>3OH</strong>) obtained from ethanol crystallization, compare its structural and physicochemical properties with the known methanol-derived polymorph (<em>α</em>-<strong>3OH</strong>), and determine their relative stability. The novel <em>β-</em><strong>3OH</strong> was characterized using single-crystal X-ray diffraction (SCXRD), infrared (IR) spectroscopy, ultraviolet-visible (UV–vis) spectroscopy, powder X-ray diffraction (PXRD), and differential scanning calorimetry (DSC). Hirshfeld surface analysis and energy framework calculations were employed to understand intermolecular interactions and lattice energies. SCXRD revealed <em>β-</em><strong>3OH</strong> crystallizes in the monoclinic <em>I</em><sub>2</sub>/<em>a</em> space group. Structural analysis showed different hydroxyl group orientations and molecular conformations (<em>cis/trans</em> isomers) compared to <em>α</em>-<strong>3OH</strong>. <em>β-</em><strong>3OH</strong> exhibited a higher luminescent emission maximum (428 nm vs. 414 nm for <em>α</em>-<strong>3OH</strong>). Hirshfeld surface analysis correlated larger stacking distances and phenyl-triazole dihedral angles in <em>β-</em><strong>3OH</strong> with specific C⋯H/C⋯C contacts. DSC data and fusion rules determined <em>β-</em><strong>3OH</strong> shows a monotropic relationship. Energy framework calculations demonstrated significantly stronger intermolecular interactions (electrostatic, dispersion, polarization, repulsion, total) in <em>β-</em><strong>3OH</strong>. Comprehensive characterization confirms the successful isolation of a new pseudopolymorph, <em>β-</em><strong>3OH</strong>. The combined structural, spectroscopic, thermal, and computational analyses consistently demonstrate that <em>β-</em><strong>3OH</strong> is thermodynamically more stable than <em>α</em>-<strong>3OH</strong>, attributed to its enhanced network of intermolecular interactions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103024"},"PeriodicalIF":4.2,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973416","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 : 2026-01-03DOI: 10.1016/j.rechem.2026.103028
Chao Gong , Mengru Li , Jing Tian , Binghui Cai , Jiahang Wu , Bingyan Zhang , Xiaoyan Zhu , Shuai He , Pei Liu
The green synthesis of Zinc Oxide Nanoparticles (ZnO NPs) has garnered significant attention due to its eco-friendly nature and the versatile applications of ZnO NPs in various fields. This review delves into the latest advancements in green synthesis methods, emphasizing plant extracts, microorganisms, and biomacromolecules (notably proteins and peptides). By integrating bibliometric analysis of Web of Science data (2015–2025), it pinpoints global research hotspots like “green synthesis,” “antibacterial activity,” and “photocatalysis.” Key insights include: plant-mediated synthesis offers cost-effectiveness but is affected by seasonal variability; microorganism-driven approaches allow for scalability yet require strict sterility; and biomacromolecules-mediated methods. Critically, we highlight how artificial intelligence (AI), particularly machine learning (ML), is being integrated across these methods—from predicting optimal plant extract compositions and microbial culture conditions to designing peptide templates—to enhance reproducibility, yield, and functionality of green-synthesized ZnO NPs. The bibliometric analysis reveals India and China as research hubs, with “Good Health and Well-Being” being the dominant sustainable development goal (4720 publications). The synthesis of sustainable chemistry and AI promises future breakthroughs in large-scale, tailored ZnO NPs production for applications in biomedicine and environmental protection. This review provides a comprehensive analysis integrating green synthesis techniques with scientometric insights, offering a critical assessment of ZnO NPs sustainability and its role in advancing global health solutions.
氧化锌纳米颗粒（ZnO NPs）的绿色合成由于其环保性和在各个领域的广泛应用而受到广泛关注。本文综述了绿色合成方法的最新进展，重点介绍了植物提取物、微生物和生物大分子（特别是蛋白质和多肽）。通过整合Web of Science数据（2015-2025）的文献计量分析，精准定位“绿色合成”、“抗菌活性”、“光催化”等全球研究热点。主要见解包括：植物介导的合成具有成本效益，但受季节变化的影响；微生物驱动的方法允许可扩展性，但需要严格的无菌性；以及生物大分子介导的方法。至关重要的是，我们强调了人工智能（AI），特别是机器学习（ML）如何在这些方法中集成-从预测最佳植物提取物组成和微生物培养条件到设计肽模板-以提高绿色合成ZnO NPs的可重复性，产量和功能。文献计量分析显示，印度和中国是研究中心，“良好健康和福祉”是主要的可持续发展目标（4720份出版物）。可持续化学和人工智能的合成有望在大规模定制ZnO NPs生产方面取得突破，用于生物医学和环境保护。这篇综述提供了综合绿色合成技术和科学计量学见解的综合分析，提供了氧化锌NPs可持续性及其在推进全球健康解决方案中的作用的关键评估。
{"title":"Green synthesis of zinc oxide nanoparticles: Advances, applications, and AI-driven innovations for sustainability","authors":"Chao Gong , Mengru Li , Jing Tian , Binghui Cai , Jiahang Wu , Bingyan Zhang , Xiaoyan Zhu , Shuai He , Pei Liu","doi":"10.1016/j.rechem.2026.103028","DOIUrl":"10.1016/j.rechem.2026.103028","url":null,"abstract":"<div><div>The green synthesis of Zinc Oxide Nanoparticles (ZnO NPs) has garnered significant attention due to its eco-friendly nature and the versatile applications of ZnO NPs in various fields. This review delves into the latest advancements in green synthesis methods, emphasizing plant extracts, microorganisms, and biomacromolecules (notably proteins and peptides). By integrating bibliometric analysis of Web of Science data (2015–2025), it pinpoints global research hotspots like “green synthesis,” “antibacterial activity,” and “photocatalysis.” Key insights include: plant-mediated synthesis offers cost-effectiveness but is affected by seasonal variability; microorganism-driven approaches allow for scalability yet require strict sterility; and biomacromolecules-mediated methods. Critically, we highlight how artificial intelligence (AI), particularly machine learning (ML), is being integrated across these methods—from predicting optimal plant extract compositions and microbial culture conditions to designing peptide templates—to enhance reproducibility, yield, and functionality of green-synthesized ZnO NPs. The bibliometric analysis reveals India and China as research hubs, with “Good Health and Well-Being” being the dominant sustainable development goal (4720 publications). The synthesis of sustainable chemistry and AI promises future breakthroughs in large-scale, tailored ZnO NPs production for applications in biomedicine and environmental protection. This review provides a comprehensive analysis integrating green synthesis techniques with scientometric insights, offering a critical assessment of ZnO NPs sustainability and its role in advancing global health solutions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103028"},"PeriodicalIF":4.2,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922085","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}
This study explores the physicochemical properties, nanoscale characteristics, and biological activity of ultra-diluted homoeopathic medicines (Ocimum sanctum and Curcuma longa) at different potencies using advanced analytical techniques. Our purpose of this work was to examine the presence of nanoparticles which present inside the medicines even at the ultra-dilutions. The medicinal efficacy of ultra-high diluted homoeopathic medicines remains a contentious issue in the scientific community. Because dilutions beyond Avogadro's limit are believed to lack active molecules. Two widely used homoeopathic medicines—Ocimum sanctum (OS) (3×, 6×, and 3CH) and Curcuma longa (CL)—at potencies of 3×, 6×, and 6CH were investigated using advanced analytical techniques including UV–Visible spectroscopy, FT-IR spectroscopy, Transmission Electron Microscopy (TEM), and artificial intelligence (AI)-based analysis. These methods identified distinct absorption peaks, functional groups, and the presence of nanoparticles in all potencies, confirming the structural integrity and preservation of medicinal fingerprints even at high dilutions. Additionally, acoustic and physicochemical studies were conducted by measuring density, ultrasonic velocity, and viscosity of the medicines in 90 % ethanol–water at temperatures ranging from 293.15 K to 318.15 K. These measurements allowed derivation of thermodynamic and acoustic parameters to understand solute–solvent interactions. The results revealed strong molecular interactions between the medicinal compounds and water–ethanol aggregates, indicating the role of potentization in preserving active structures. AI-based data analysis confirmed presence of nanoscale particles across all potencies. Furthermore, antibacterial assays against both Gram-positive and Gram-negative bacteria demonstrated significant inhibitory activity for all OS and CL medicines, while control samples showed no antibacterial effect. This study provides strong physicochemical and biological evidence for the presence of active constituents in ultra-diluted homoeopathic medicines.
{"title":"Spectroscopy, acoustics, and AI-based studies of nanoparticles formed from ultra-diluted homoeopathic medicines","authors":"Shalu Goyal , Swati Rani , Ved Prakash Meena , Ritika Hassija Narula , Subhash Kaushik , Anil Kumar Nain , Vikas Chauhan , Sweta Singh , Sheetal Budhiraja , Rakesh Kumar Sharma","doi":"10.1016/j.rechem.2025.103023","DOIUrl":"10.1016/j.rechem.2025.103023","url":null,"abstract":"<div><div>This study explores the physicochemical properties, nanoscale characteristics, and biological activity of ultra-diluted homoeopathic medicines (<em>Ocimum sanctum</em> and <em>Curcuma longa</em>) at different potencies using advanced analytical techniques. Our purpose of this work was to examine the presence of nanoparticles which present inside the medicines even at the ultra-dilutions. The medicinal efficacy of ultra-high diluted homoeopathic medicines remains a contentious issue in the scientific community. Because dilutions beyond Avogadro's limit are believed to lack active molecules. Two widely used homoeopathic medicines—<em>Ocimum sanctum</em> (OS) (3×, 6×, and 3CH) and <em>Curcuma longa</em> (CL)—at potencies of 3×, 6×, and 6CH were investigated using advanced analytical techniques including UV–Visible spectroscopy, FT-IR spectroscopy, Transmission Electron Microscopy (TEM), and artificial intelligence (AI)-based analysis. These methods identified distinct absorption peaks, functional groups, and the presence of nanoparticles in all potencies, confirming the structural integrity and preservation of medicinal fingerprints even at high dilutions. Additionally, acoustic and physicochemical studies were conducted by measuring density, ultrasonic velocity, and viscosity of the medicines in 90 % ethanol–water at temperatures ranging from 293.15 K to 318.15 K. These measurements allowed derivation of thermodynamic and acoustic parameters to understand solute–solvent interactions. The results revealed strong molecular interactions between the medicinal compounds and water–ethanol aggregates, indicating the role of potentization in preserving active structures. AI-based data analysis confirmed presence of nanoscale particles across all potencies. Furthermore, antibacterial assays against both Gram-positive and Gram-negative bacteria demonstrated significant inhibitory activity for all <em>OS</em> and <em>CL</em> medicines, while control samples showed no antibacterial effect. This study provides strong physicochemical and biological evidence for the presence of active constituents in ultra-diluted homoeopathic medicines.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103023"},"PeriodicalIF":4.2,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922086","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 : 2026-01-02DOI: 10.1016/j.rechem.2025.103027
Svitlana Orlyk, Nina Vlasenko, Valeriy Chedryk
The effect of the bimetallic Zn(Cr, Y)SiBEA zeolite (Si/Al = 1000) compositions on the preferred pathway of the CO2-PDH process, as well as the catalysts' activity and selectivity in direct propane dehydrogenation (PDH) and reverse water-gas shift reaction (RWGS), has been examined. Analysis of the surface functional (redox and acid-base) characteristics reveals that balanced acid-base properties determine the catalysts' activity and selectivity in both the main process and the component reactions—direct propane dehydrogenation and RWGS. High propene selectivity is observed on Zn2.0SiBEA (94 %) and Cr1.0/Zn1.0SiBEA (89.5 %) catalysts, due to alkane activation at acid-base sites and CO2 activation on base sites. This suggests that the primary pathway of the CO2-PDH process on these bifunctional catalysts involves PDH combined with RWGS.
{"title":"CO2-assisted propane-to-propene dehydrogenation over Zn(Cr, Y)SiBEA catalysts: insights of the main process pathway","authors":"Svitlana Orlyk, Nina Vlasenko, Valeriy Chedryk","doi":"10.1016/j.rechem.2025.103027","DOIUrl":"10.1016/j.rechem.2025.103027","url":null,"abstract":"<div><div>The effect of the bimetallic Zn(<em>Cr</em>, <em>Y</em>)SiBEA zeolite (Si/Al = 1000) compositions on the preferred pathway of the CO<sub>2</sub>-PDH process, as well as the catalysts' activity and selectivity in direct propane dehydrogenation (PDH) and reverse water-gas shift reaction (RWGS), has been examined. Analysis of the surface functional (redox and acid-base) characteristics reveals that balanced acid-base properties determine the catalysts' activity and selectivity in both the main process and the component reactions—direct propane dehydrogenation and RWGS. High propene selectivity is observed on Zn<sub>2.0</sub>SiBEA (94 %) and Cr<sub>1.0</sub>/Zn<sub>1.0</sub>SiBEA (89.5 %) catalysts, due to alkane activation at acid-base sites and CO<sub>2</sub> activation on base sites. This suggests that the primary pathway of the CO<sub>2</sub>-PDH process on these bifunctional catalysts involves PDH combined with RWGS.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103027"},"PeriodicalIF":4.2,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921810","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 : 2026-01-01DOI: 10.1016/j.rechem.2025.103026
Udaya Vaka, M.C. Ramkumar
Antimicrobial textiles have gained noteworthy attention due to their prospective applications in healthcare, hygiene, and everyday use. This study explores the efficacy of ZnO/SnO2/rGO nanocomposite coated on cotton fabrics pre-treated with argon plasma for enhanced antibacterial as well as anticancer activity. X-ray diffraction (XRD) was employed to determine the crystalline structure and phase composition, providing insights into the materials crystallinity and potential phase transitions. Fourier transform infrared (FTIR) spectroscopy was used to identify the functional groups present in the samples. Scanning electron microscopy (SEM) was conducted to examine the surface morphology and microstructural features. Additionally, energy-dispersive X-ray (EDX) analysis was integrated with SEM to assess the elemental composition and distribution across the sample surface. The wettability characteristics were evaluated using Contact Angle (CA) measurements, which provided information on wettability. To assess the mechanical properties, tensile strength testing was performed. Lastly, air permeability measurements were carried out to evaluate the breathability of the material, which is crucial factor of antimicrobial fabrics. Current research explores the antibacterial properties as well as anticancer activity (A549).
{"title":"ZnO/SnO2 decorated rGO nanocomposite coating on non-thermal plasma treated fabrics - antimicrobial activity","authors":"Udaya Vaka, M.C. Ramkumar","doi":"10.1016/j.rechem.2025.103026","DOIUrl":"10.1016/j.rechem.2025.103026","url":null,"abstract":"<div><div>Antimicrobial textiles have gained noteworthy attention due to their prospective applications in healthcare, hygiene, and everyday use. This study explores the efficacy of ZnO/SnO<sub>2</sub>/rGO nanocomposite coated on cotton fabrics pre-treated with argon plasma for enhanced antibacterial as well as anticancer activity. X-ray diffraction (XRD) was employed to determine the crystalline structure and phase composition, providing insights into the materials crystallinity and potential phase transitions. Fourier transform infrared (FTIR) spectroscopy was used to identify the functional groups present in the samples. Scanning electron microscopy (SEM) was conducted to examine the surface morphology and microstructural features. Additionally, energy-dispersive X-ray (EDX) analysis was integrated with SEM to assess the elemental composition and distribution across the sample surface. The wettability characteristics were evaluated using Contact Angle (CA) measurements, which provided information on wettability. To assess the mechanical properties, tensile strength testing was performed. Lastly, air permeability measurements were carried out to evaluate the breathability of the material, which is crucial factor of antimicrobial fabrics. Current research explores the antibacterial properties as well as anticancer activity (A549).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103026"},"PeriodicalIF":4.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036248","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 : 2025-12-31DOI: 10.1016/j.rechem.2025.103014
Reem S. Alfinaikh , Khalid A. Alamry , Mahmoud A. Hussein
<div><div>Investigating the potential of biocomposite materials has attracted significant interest over the past decade due to the growing demands of the pharmaceutical industry. This study focuses on the synthesis of novel films based on chitosan (Ch), collagen (Coll), and maltodextrin (MD), crosslinked with two natural agents—tannic acid (TA) and citric acid (CA)—and incorporating extracts from <em>Moringa oleifera</em> (Mo), a medicinal plant known for its therapeutic benefits. The originality of this research lies in the development of biocompatible, non-toxic, and interconnected films with enhanced biological functionality, fabricated entirely from natural components. The fabricated Chitosan/Collagen/Maltodextrin/Moringa (Ch/Coll/MD/Mo) biocomposite films were comprehensively characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray analysis (EDX), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), and derivative thermogravimetry (DTG), confirming successful crosslinking. Molecular interactions and composite structure were analyzed by FTIR, revealing the presence of functional groups from all components and highlighting strong hydrogen-bonding interactions between the biopolymers and tannic acid, as well as chemical crosslinking mediated by citric acid. SEM micrographs demonstrated smooth and homogeneous surface morphologies of the films. TGA and DTG analyses elucidated the thermal degradation behavior of the films, providing insights into intermolecular interactions and their influence on thermal stability. The results demonstrated that the physicochemical and biological properties of the biocomposite films were strongly influenced by the concentration of <em>Moringa oleifera</em>. In vitro antibacterial assays revealed pronounced antimicrobial activity against a broad spectrum of pathogens, including three Gram-negative bacteria (<em>Escherichia coli, Pseudomonas aeruginosa, and Salmonella enterica</em>), two Gram-positive bacteria (<em>Staphylococcus aureus and Bacillus subtilis</em>), and the fungal species <em>Candida albicans</em>. Minimum inhibitory and bactericidal concentrations (MIC/MBC) ranged from 75 to 350 μg/mL, depending on formulation and microorganism.</div><div>Notably, the Ch/Coll/MD/10%Mo–CA film, containing a higher <em>Moringa oleifera</em> loading (10 wt%) and crosslinked with citric acid (2 wt%), exhibited the strongest antimicrobial performance, as evidenced by its low minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values, achieving MIC values as low as 100 μg/mL and complete microbial eradication within 60–105 min, as confirmed by time-kill kinetics. Furthermore, time-dependent antimicrobial evaluations demonstrated that this formulation achieved the fastest microbial inactivation across all tested strains. Overall, the engineered biocomposite films with integrate
{"title":"Innovative biocomposite films: Green synthesis of chitosan/collagen/maltodextrin/Moringa crosslinked with citric or tannic acid for sustainable antimicrobial agents","authors":"Reem S. Alfinaikh , Khalid A. Alamry , Mahmoud A. Hussein","doi":"10.1016/j.rechem.2025.103014","DOIUrl":"10.1016/j.rechem.2025.103014","url":null,"abstract":"<div><div>Investigating the potential of biocomposite materials has attracted significant interest over the past decade due to the growing demands of the pharmaceutical industry. This study focuses on the synthesis of novel films based on chitosan (Ch), collagen (Coll), and maltodextrin (MD), crosslinked with two natural agents—tannic acid (TA) and citric acid (CA)—and incorporating extracts from <em>Moringa oleifera</em> (Mo), a medicinal plant known for its therapeutic benefits. The originality of this research lies in the development of biocompatible, non-toxic, and interconnected films with enhanced biological functionality, fabricated entirely from natural components. The fabricated Chitosan/Collagen/Maltodextrin/Moringa (Ch/Coll/MD/Mo) biocomposite films were comprehensively characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray analysis (EDX), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), and derivative thermogravimetry (DTG), confirming successful crosslinking. Molecular interactions and composite structure were analyzed by FTIR, revealing the presence of functional groups from all components and highlighting strong hydrogen-bonding interactions between the biopolymers and tannic acid, as well as chemical crosslinking mediated by citric acid. SEM micrographs demonstrated smooth and homogeneous surface morphologies of the films. TGA and DTG analyses elucidated the thermal degradation behavior of the films, providing insights into intermolecular interactions and their influence on thermal stability. The results demonstrated that the physicochemical and biological properties of the biocomposite films were strongly influenced by the concentration of <em>Moringa oleifera</em>. In vitro antibacterial assays revealed pronounced antimicrobial activity against a broad spectrum of pathogens, including three Gram-negative bacteria (<em>Escherichia coli, Pseudomonas aeruginosa, and Salmonella enterica</em>), two Gram-positive bacteria (<em>Staphylococcus aureus and Bacillus subtilis</em>), and the fungal species <em>Candida albicans</em>. Minimum inhibitory and bactericidal concentrations (MIC/MBC) ranged from 75 to 350 μg/mL, depending on formulation and microorganism.</div><div>Notably, the Ch/Coll/MD/10%Mo–CA film, containing a higher <em>Moringa oleifera</em> loading (10 wt%) and crosslinked with citric acid (2 wt%), exhibited the strongest antimicrobial performance, as evidenced by its low minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values, achieving MIC values as low as 100 μg/mL and complete microbial eradication within 60–105 min, as confirmed by time-kill kinetics. Furthermore, time-dependent antimicrobial evaluations demonstrated that this formulation achieved the fastest microbial inactivation across all tested strains. Overall, the engineered biocomposite films with integrate","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103014"},"PeriodicalIF":4.2,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973400","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 : 2025-12-31DOI: 10.1016/j.rechem.2025.103017
Chandran Ashina, Panneerselvem Sathishkumar
Various [Bi2O2]2− layered BiOX nanophotocatalysts were synthesized via the hydrothermal approach, contrasting with the generation of oxygen vacancies in Bi5O7I nanocatalysts by the in situ reduction of Bi3+ to Bi0 metallic nanoparticles. Surface defects and the presence of metallic Bi nanoparticles were confirmed by XPS, Raman spectroscopy, and XRD analyses. The morphological analysis further confirmed the dispersion of metallic Bi nanoparticles dispersed over the surface of the Bi5O7I nanocatalysts. The metallic Bi acted as the electron sink and reduced the photogenerated charge carrier recombination, enhancing the photocatalytic efficiency. The presence of oxygen vacancies and the porous structure confirmed by the BET analysis, which enhanced the degradation efficiency. The optimized experimental conditions demonstrated a 1.67-fold enhanced rate of acid red 1 (AR1) degradation in the presence of Bi5O7I nanocatalysts (9.38 × 10−4 s−1) when compared with the commercial Degussa P25 (5.62 × 10−4 s−1). Various bismuth oxyhalides, such as Bi3O4Cl, Bi4O5Br2, and Bi2O3 nanocatalysts were experimented against AR1 degradation, and Bi5O7I exhibited superior degradation. The influence of halides on [Bi2O2]2− layers were monitorted. The ROS responsible for the enhanced degradation were evaluated through the scavenging studies, whereas the mineralization of AR1 was confirmed using the HRMS QTOF analysis.
{"title":"Effect of halide counterparts on the visible light driven photocatalytic efficiency of Bi0/Bi₅O₇I defective nanophotocatalysts","authors":"Chandran Ashina, Panneerselvem Sathishkumar","doi":"10.1016/j.rechem.2025.103017","DOIUrl":"10.1016/j.rechem.2025.103017","url":null,"abstract":"<div><div>Various [Bi<sub>2</sub>O<sub>2</sub>]<sup>2−</sup> layered BiOX nanophotocatalysts were synthesized via the hydrothermal approach, contrasting with the generation of oxygen vacancies in Bi<sub>5</sub>O<sub>7</sub>I nanocatalysts by the in situ reduction of Bi<sup>3+</sup> to Bi<sup>0</sup> metallic nanoparticles. Surface defects and the presence of metallic Bi nanoparticles were confirmed by XPS, Raman spectroscopy, and XRD analyses. The morphological analysis further confirmed the dispersion of metallic Bi nanoparticles dispersed over the surface of the Bi<sub>5</sub>O<sub>7</sub>I nanocatalysts. The metallic Bi acted as the electron sink and reduced the photogenerated charge carrier recombination, enhancing the photocatalytic efficiency. The presence of oxygen vacancies and the porous structure confirmed by the BET analysis, which enhanced the degradation efficiency. The optimized experimental conditions demonstrated a 1.67<em>-fold</em> enhanced rate of acid red 1 (AR1) degradation in the presence of Bi<sub>5</sub>O<sub>7</sub>I nanocatalysts (9.38 × 10<sup>−4</sup> s<sup>−1</sup>) when compared with the commercial Degussa P25 (5.62 × 10<sup>−4</sup> s<sup>−1</sup>). Various bismuth oxyhalides, such as Bi<sub>3</sub>O<sub>4</sub>Cl, Bi<sub>4</sub>O<sub>5</sub>Br<sub>2</sub>, and Bi<sub>2</sub>O<sub>3</sub> nanocatalysts were experimented against AR1 degradation, and Bi<sub>5</sub>O<sub>7</sub>I exhibited superior degradation. The influence of halides on [Bi<sub>2</sub>O<sub>2</sub>]<sup>2−</sup> layers were monitorted. The ROS responsible for the enhanced degradation were evaluated through the scavenging studies, whereas the mineralization of AR1 was confirmed using the HRMS QTOF analysis.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103017"},"PeriodicalIF":4.2,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921831","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 : 2025-12-31DOI: 10.1016/j.rechem.2025.103022
Md. Solaman Mia , Omar Farook , Md. Tanvir Hossain , Md. Abdus Samad Azad , Shukanta Bhowmik , Md. Ashraful Alam
Green synthesis methods have garnered significant research interest in nanotechnology because of their eco-friendliness, simplicity, and affordability. This simple, contemporary, and efficient protocol was used in this study to synthesize ZnO NPs and Ag-ZnO NCs, utilizing leaf extract of Phanera variegata (orchid) as a reducing and capping agent, while using zinc nitrate hexahydrate and silver nitrate as precursors. The optical and structural properties of the synthesized ZnO NPs and Ag-ZnO NCs were analyzed by using UV–Vis Spectroscopy and X-ray Diffraction (XRD). The optical band gap energy of the synthesized ZnO NPs and Ag-ZnO NCs was estimated to be 2.70–2.96 eV and 2.97–3.13 eV, respectively, from the Tauc plot. The crystal size, dislocation density, lattice strain, and morphology index of the synthesized ZnO NPs and Ag-ZnO NCs were determined by using XRD peak profile analysis. These microstructural parameters were determined using various models, including the Debye-Scherrer model, the linear straight-line method of the Scherrer equation, the Monshi-Scherrer model, the Williamson-Hall (Uniform Deformation Model) model, the Modified Williamson-Hall model, the Halder-Wagner model, and the Size-Strain plot (SSP) method. The Halder-Wagner model and the Size–Strain Plot (SSP) method are considered more reliable and effective than other commonly used methods.
{"title":"Green synthesis of ZnO and Ag- ZnO nanocrystalline materials: Optical band gap engineering and multi-model XRD size–strain investigation.","authors":"Md. Solaman Mia , Omar Farook , Md. Tanvir Hossain , Md. Abdus Samad Azad , Shukanta Bhowmik , Md. Ashraful Alam","doi":"10.1016/j.rechem.2025.103022","DOIUrl":"10.1016/j.rechem.2025.103022","url":null,"abstract":"<div><div>Green synthesis methods have garnered significant research interest in nanotechnology because of their eco-friendliness, simplicity, and affordability. This simple, contemporary, and efficient protocol was used in this study to synthesize ZnO NPs and Ag-ZnO NCs, utilizing leaf extract of <em>Phanera variegata</em> (orchid) as a reducing and capping agent, while using zinc nitrate hexahydrate and silver nitrate as precursors. The optical and structural properties of the synthesized ZnO NPs and Ag-ZnO NCs were analyzed by using UV–Vis Spectroscopy and X-ray Diffraction (XRD). The optical band gap energy of the synthesized ZnO NPs and Ag-ZnO NCs was estimated to be 2.70–2.96 eV and 2.97–3.13 eV, respectively, from the Tauc plot. The crystal size, dislocation density, lattice strain, and morphology index of the synthesized ZnO NPs and Ag-ZnO NCs were determined by using XRD peak profile analysis. These microstructural parameters were determined using various models, including the Debye-Scherrer model, the linear straight-line method of the Scherrer equation, the Monshi-Scherrer model, the Williamson-Hall (Uniform Deformation Model) model, the Modified Williamson-Hall model, the Halder-Wagner model, and the Size-Strain plot (SSP) method. The Halder-Wagner model and the Size–Strain Plot (SSP) method are considered more reliable and effective than other commonly used methods.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103022"},"PeriodicalIF":4.2,"publicationDate":"2025-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922321","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}
A series of Schiff base transition metal complexes was synthesized using the ligand (2E,4E)-N2,N4-bis(1H-benzo[d]imidazol-2-yl)pentane-2,4-diimine derived from 2-aminobenzimidazole and acetylacetone in a 2:1 molar ratio and characterized by spectroscopic techniques and elemental analysis. Biophysical studies were conducted to evaluate their potential as DNA-interactive agents. Absorption studies determined the binding constant (kb) values and were in the order: Cu(II) (4.7 × 104 M−1) > Zn(II) (4.26 × 104 M−1) > Co(II) (3.8 × 104 M−1) > Fe(II) (2.3 × 104 M−1) > Mn(II) (1.3 × 104 M−1). Fluorescence quenching studies corroborated this trend, yielding Stern-Volmer constants (Kₛᵥ) of 4.1 × 104 M−1, 3.21 × 104 M−1, 2.8 × 104 M−1, 2.2 × 104 M−1, and 1.7 × 104 M−1 for the respective metal complexes. The results suggest a non-intercalative binding mode, such as groove binding, for all metal complexes. Based on their superior DNA-binding properties, the Cu(II), Co(II), and Zn(II) complexes were considered for further biological evaluation. Antioxidant assays (DPPH) showed moderate radical scavenging activity, though less potent than ascorbic acid, with IC₅₀ values of 23.2 μM, 65.5 μM, and 40.8 μM for the Cu(II), Co(II), and Zn(II) complexes, respectively. In antibacterial assays against Pseudomonas aeruginosa, these complexes exhibited inhibition zones of 14 mm, 10 mm, and 11 mm, respectively. Cytotoxicity studies against MCF-7 breast cancer cells revealed IC₅₀ values of 3.2 μM, 41.3 μM, and 23.0 μM for Cu(II), Co(II), and Zn(II) metal complexes, respectively, demonstrating cytotoxic effects, with the Cu(II) complex being the most potent. The Co(II) and Zn(II) complexes showed moderate activity. The consolidated results demonstrated a moderate DNA-binding affinity, suggestive of a non-intercalative mode, alongside measurable antioxidant, antimicrobial, and cytotoxic activities, particularly those of Cu(II), Co(II), and Zn(II), which make these compounds promising multifunctional candidates for therapeutic development.
{"title":"A treatise on benzimidazole-anchored Schiff base ligands and their metal (II) complexes: an exegesis on pharmacological potential through spectroscopic interrogation of DNA topology, genotoxic activity, and antimicrobial profiling","authors":"Priya , Mallappa , Neeraj Kumar , Anupama Sharma , Mukesh Jangir , Girish Chandra Sharma","doi":"10.1016/j.rechem.2025.103015","DOIUrl":"10.1016/j.rechem.2025.103015","url":null,"abstract":"<div><div>A series of Schiff base transition metal complexes was synthesized using the ligand (2E,4E)-N2,N4-bis(1H-benzo[<em>d</em>]imidazol-2-yl)pentane-2,4-diimine derived from 2-aminobenzimidazole and acetylacetone in a 2:1 molar ratio and characterized by spectroscopic techniques and elemental analysis. Biophysical studies were conducted to evaluate their potential as DNA-interactive agents. Absorption studies determined the binding constant (kb) values and were in the order: Cu(II) (4.7 × 10<sup>4</sup> M<sup>−1</sup>) > Zn(II) (4.26 × 10<sup>4</sup> M<sup>−1</sup>) > Co(II) (3.8 × 10<sup>4</sup> M<sup>−1</sup>) > Fe(II) (2.3 × 10<sup>4</sup> M<sup>−1</sup>) > Mn(II) (1.3 × 10<sup>4</sup> M<sup>−1</sup>). Fluorescence quenching studies corroborated this trend, yielding Stern-Volmer constants (Kₛᵥ) of 4.1 × 10<sup>4</sup> M<sup>−1</sup>, 3.21 × 10<sup>4</sup> M<sup>−1</sup>, 2.8 × 10<sup>4</sup> M<sup>−1</sup>, 2.2 × 10<sup>4</sup> M<sup>−1</sup>, and 1.7 × 10<sup>4</sup> M<sup>−1</sup> for the respective metal complexes. The results suggest a non-intercalative binding mode, such as groove binding, for all metal complexes. Based on their superior DNA-binding properties, the Cu(II), Co(II), and Zn(II) complexes were considered for further biological evaluation. Antioxidant assays (DPPH) showed moderate radical scavenging activity, though less potent than ascorbic acid, with IC₅₀ values of 23.2 μM, 65.5 μM, and 40.8 μM for the Cu(II), Co(II), and Zn(II) complexes, respectively. In antibacterial assays against <em>Pseudomonas aeruginosa</em>, these complexes exhibited inhibition zones of 14 mm, 10 mm, and 11 mm, respectively. Cytotoxicity studies against MCF-7 breast cancer cells revealed IC₅₀ values of 3.2 μM, 41.3 μM, and 23.0 μM for Cu(II), Co(II), and Zn(II) metal complexes, respectively, demonstrating cytotoxic effects, with the Cu(II) complex being the most potent. The Co(II) and Zn(II) complexes showed moderate activity. The consolidated results demonstrated a moderate DNA-binding affinity, suggestive of a non-intercalative mode, alongside measurable antioxidant, antimicrobial, and cytotoxic activities, particularly those of Cu(II), Co(II), and Zn(II), which make these compounds promising multifunctional candidates for therapeutic development.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103015"},"PeriodicalIF":4.2,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922091","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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