RSC Advances

Sami, Md. Sad Abdullah; Sur, Arpan; Rahman, Ehsanur

doi: 10.1039/d5ra05323dpmid: 41180284

The pursuit of sustainable and highly efficient energy conversion necessitates a transition from toxic and unstable materials to environmentally friendly alternatives. This work presents a simulation-based numerical investigation of a fully inorganic, lead-free tandem solar cell that employs cesium tin-germanium tri-iodide (CsSnGeI3) as the top cell absorber and crystalline silicon (c-Si) as the bottom cell absorber, configured in a silicon heterojunction (SHJ) arrangement. Utilizing CsSnGeI3 as a lead-free perovskite presents a promising solution to the toxicity concerns associated with conventional lead-based perovskites. To further increase near-infrared absorption and reduce the required thickness of the c-Si layer, an ultra-thin gallium antimonide auxiliary absorber is integrated into the SHJ bottom cell. Optical and electrical simulations, conducted using finite-difference time-domain and drift-diffusion modelling, demonstrate that the optimized tandem structure attains a power conversion efficiency of 34.93%, surpassing the Shockley–Queisser limit established for single-junction Si cells. Furthermore, the optimized device showcases an open-circuit voltage of 1.93 V, a short-circuit current density of 21.30 mA cm−2, and a fill factor of 84.74%. Performance is additionally enhanced by incorporating cylindrical gold nanorods within a Si3N4 dielectric medium positioned at the rear of the bottom cell, thus amplifying light absorption through plasmonic effects. Notably, the tandem cell sustains high efficiency even without the plasmonic structure, thereby providing flexibility for cost-effective fabrication. This work underscores the viability of all-inorganic, lead-free tandem cells for next-generation photovoltaics, guided by simulated results that pave the way for high-efficiency, non-toxic solar energy solutions and further experimental validation.

Toghan, Arafat; Fakeeh, M.; Fawzy, Ahmed; Gadow, Hend S.

doi: 10.1039/d5ra07138kpmid: 41189813

Steel and its alloys are essential materials in various industries, but they quickly react with the surrounding environment, especially humid ones, which leads to their destruction and corrosion on a large scale. Replacing synthetic organic inhibitors with plant-extracted or natural molecules has recently been a major challenge in terms of environmental and industrial aspects. In this report, the inhibitory dominance, adsorption of myrrh extract (MRE) as a green corrosion inhibitor on 330 stainless steel (SS) in 1.0 M HCl solution at the temperature range of 25 to 55 °C were explored. Weight loss (WL) measurements showed apparent inhibition efficiency (% IE) of MRE of up to 93.6% at 55 °C. The % IE values increased sharply with increasing inhibitor concentration and medium temperature. Adsorption investigations confirmed that the extract molecules were strongly adsorbed on the SS surface and were consistent with the Langmuir and Frumkin models. Polarization monitoring showed that the MRE behaves as a mixed-type inhibitor. EIS was also used to quantitatively evaluate the efficiency of the passive layer on the SS surface. All thermodynamic (ΔH, ΔS, ΔG) and kinetic (Kads, Ea) parameters were calculated and analyzed. XPS was used to inspect the surface chemistry of SS and the nature of MRE-SS bonds. AFM demonstrated that the SS sample in the blank solution appears to be severely damaged and has the highest roughness of about 382.6 nm, compared to that obtained in the presence of MRE (145.61 nm). Various theoretical and computational methods were used to predict the performance of the examined inhibitor. All experimental findings of the different techniques are in excellent agreement with each other and with theoretical speculations. The outcomes of this study are thought to have some bearing on the sensible development of a potent inhibitor against the corrosion of metals in acidic environments.

Kumari, Pratima; Kumar, Aman; Kataria, Ramesh; Kaushik, Navin Kumar; Ahmed, Mukhtar; Ansari, Azaj; Ekta, ; Brahma, Mettle; Maruthi, Mulaka; Babu, Yangala Sudheer; Singh, Bijender; Kumar, Vinod

doi: 10.1039/d5ra06008gpmid: 41189811

The novel pyrazole-linked Schiff base-derived Cu(ii) complexes were prepared, characterized, and evaluated for their biological potential. Single-crystal X-ray diffraction, UV-visible, FT-IR, NMR, EPR spectroscopy, mass spectrometry, and SEM-EDX techniques have been utilized for establishing the chemical structures of the compounds. The results of the single-crystal X-ray diffraction study of complex 4c disclosed that the prepared copper(ii) complexes possess a square planar geometry. Antimalarial screening against P. falciparum revealed that the ligand 3d and copper complexes 4a–d are more effective, with percentage suppression ranging from 90% to 100%, as determined by the RBC haemolysis assay. Compound 3d exhibited the highest selectivity index (SI = 18.38), followed by 3e (SI = 9.48) and 4d (SI = 6.02). Furthermore, molecular docking simulations were performed on newly prepared ligands and their copper(ii) complexes, which support their potential as effective antimalarial agents. An anticancer evaluation study revealed that compound 4b exhibited remarkable anticancer efficacy with the highest selectivity (SI = 13.48) towards A549 cells, outperforming the reference drugs Cisplatin, Carboplatin, and Dexamethasone. It was observed that complexation with copper ions results in increased selectivity for A549 cells and decreased cytotoxicity towards Vero cells. Moreover, compound 4e displayed the highest antibacterial potential with an MIC value of 0.02 mg mL−1 against B. subtilis.

Taha, Mutasem O.; Dmour, Isra; Saeed, Ramzi Mukred; Alfararjeh, Taqwa; Jum'h, Inshad; Dahabiyeh, Lina A.

doi: 10.1039/d5ra05081bpmid: 41180285

This work introduces a novel paradigm for stimuli-responsive drug delivery: recognition-induced destabilization, where specific molecular recognition—without enzymatic catalysis—triggers nanoparticle disassembly. We engineered chitosan-phthalate nanoparticles (NPs) via molecular imprinting using lysozyme or α-glucosidase as templates. Critically, these enzymes do not catalytically degrade deacetylated, cross-linked, chitosan NPs enabling isolation of the recognition effect. Upon recognition by their respective enzyme, the imprinted nanoparticles (nanoMIPs) exhibited selective structural destabilization confirmed by Dynamic Light Scattering (DLS), while non-imprinted controls remained stable. This recognition event facilitated highly specific, on-demand release of encapsulated ciprofloxacin, achieving >90% release compared to <11% from controls. These findings demonstrate that imprint-guided recognition, coupled with proximity-induced microstructural degradation, can induce catastrophic mechanical failure of nanoMIPs and trigger drug release. The high specificity, stability, and responsiveness of this platform highlight its potential for translation into targeted therapies, biosensing, and diagnostic applications. Future studies will explore in vivo performance in enzyme-rich microenvironments such as infection and inflammation sites.

Ishtiaq, Sania; Majid, Abdul; Qadeer, Abdul; Alkhedher, Mohammad; Bulut, Niyazi

doi: 10.1039/d5ra05833cpmid: 41189800

Lithium iron phosphate (LiFePO4, LFP) is widely recognized as a cathode material for lithium-ion batteries (LIBs) owing to its excellent high temperature stability, environmental compatibility and impressive cycle retention. Nevertheless, the limited lithium-ion migration rate and poor electronic/ionic conductivities of this material restrict its practical application. This review explores different methods for synthesizing LFP, such as hydrothermal, sol–gel, microwave-assisted, and carbon reduction techniques, assessing them in terms of structural control, scalability, and performance. Additionally, it highlights modification strategies that have evolved from traditional carbon coating to more advanced techniques, such as heteroatom doping in carbon layers, the integration of multi-walled carbon nanotubes (MWCNTs), and thin oxide nanoscale coatings. In this review, the advancements in utilization of LFP for conventional LIB applications as well as in all solid state lithium batteries (ASSLBs) are highlighted, pointing toward future directions for high performance and durable energy storage technologies.

Guo, Xia; Zhou, Xueling; Gu, Qiupeng; Zhang, Xiaohong; Tang, Yanyan

doi: 10.1039/d5ra06071kpmid: 41189810

Herein, we rationally designed and synthesized a covalent organic polyrotaxane (COPR), with aggregation-induced emission (AIE) characteristics, denoted as TPE-CD-COPR, through a two-component Knoevenagel condensation reaction, where β-cyclodextrin (β-CD) inclusion complexes served as direct building blocks. This approach yielded several remarkable improvements over conventional CD-free counterpart (TPE-COP). The threading of CD not only achieved precise tuning of solid-state emission color under UV irradiation, but also introduced significant polarity enhancement through rotaxane subunit incorporation. The incorporation of water-soluble cyclodextrin rotaxane architectures significantly enhanced the aqueous dispersibility, thereby providing an optimal solution for developing high-performance aqueous-phase iodine adsorbents. As a result, TPE-CD-COPR demonstrated significantly enhanced aqueous-phase iodine adsorption capabilities, exhibiting both superior capacity and faster kinetics compared to conventional CD-free counterpart. The enhanced I2 adsorption capacity arises from synergistic effects of hydroxyl-rich β-CD threading, multiple oxygen coordination sites, π-electron rich fully conjugated framework, and the complementary nitrogen/cyano adsorption sites. Meanwhile, TPE-CD-COPR also showed excellent recyclability (99% capacity retention after 5 cycles). This groundbreaking synthetic strategy establishes a versatile platform for constructing polyrotaxane-based porous organic polymers (POPs) with tailored photophysical properties, and multifunctional adsorption capabilities, significantly expanding the application potential of porous materials in environmental remediation.

Yang, Hongjing; Zhang, Jiandong; Liu, Chen; Song, Kai; Gao, Yunzhen; Wei, Jinbin; Liu, Yanling; Zang, Zhipeng; Wang, Zhen

doi: 10.1039/d5ra02888dpmid: 41189804

In this work, a novel classification model for flue-cured tobacco aroma types is presented by integrating chemometric modeling with quantitative aroma component analysis. Three representative types of flue-cured tobacco samples were selected for their distinct flavor profiles and commercial importance. Sensory characteristics were quantified by descriptive analysis of a trained panel. Gas chromatography-triple quadrupole tandem mass spectrometry (GC-MS/MS) was employed to rapidly identify the aroma components. The aroma types of flue-cured tobacco were studied using correlation analysis, hierarchical clustering, principal component analysis (PCA), and discriminant analysis. In total, 31 aroma components of flue-cured tobacco were identified by GC-MS/MS. Each flue-cured tobacco sample was first assigned an aroma style based on geographical origin and subsequently corroborated by the descriptive panel. Correlation analysis successfully identified compounds related to aroma substances and the descriptive analysis indices of flue-cured tobacco. Cluster analysis cleanly segregated the samples into the three predefined aroma types. Six principal components were extracted from the PCA to construct the discriminant model. Internal and cross-validation both confirmed the discriminant model's reliability and accuracy. This study evaluated the potential of using tobacco aroma components to distinguish and classify flue-cured tobacco aroma types.

Jamali, Muhammad A.; Myrzakhmetov, Bauyrzhan; Bakenov, Zhumabay; Konarov, Aishuak

doi: 10.1039/d5ra06972fpmid: 41189803

The development of cathode materials with high structural stability and excellent electrochemical reversibility is critical for advancing sodium-ion battery (SIB) technology. In this work, layered Na0.67Mn0.67Ni0.33O2 was synthesized via two distinct solid-state routes: conventional dry milling and acetone-assisted wet milling. The wet-milled approach resulted in a phase-pure layered oxide, whereas the dry-milled product exhibited minor NiO impurities. Despite this, the dry-milled sample demonstrated superior electrochemical reversibility and capacity retention compared to its phase-pure counterpart. These findings highlight the complex interplay between phase purity and functional performance, offering new insights into the optimization of sodium-ion battery cathode materials. X-ray diffraction (XRD) and transmission electron microscopy (TEM) verified the development of a well-organized layered structure, whereas scanning electron microscopy (SEM) showed evenly distributed submicron particles. Inductively coupled plasma (ICP) analysis confirmed the intended stoichiometry, while X-ray photoelectron spectroscopy (XPS) offered information on the oxidation states of Mn and Ni, strengthening the material's structural integrity. Electrochemical investigations revealed an impressive initial discharge capacity of 190 mA h g−1 across an extensive voltage range of 1.5–4.7 V, along with remarkable reversibility and prolonged cycling stability. The refined synthesis technique not only reduced sodium volatilization but also encouraged even elemental distribution, leading to diminished polarization and improved redox activity. The cohesive structural arrangement, uniform composition, and advantageous electrochemical characteristics solidly confirm Na0.67Mn0.67Ni0.33O2 as a strong layered oxide cathode. This study highlights the promise of optimized solid-state synthesis as an economical and scalable approach for creating next-generation SIB cathodes with enhanced stability and reversibility.

Sudevan, Sachithra Thazhathuveedu; Oh, Jong Min; Prabhakaran, Prabitha; Abdelgawad, Mohamed A.; Ghoneim, Mohammed M.; Al-Serwi, Rasha Hamed; Kim, Hoon; Mathew, Bijo

doi: 10.1039/d5ra06971hpmid: 41189798

Inhibition of monoamine oxidase-B (MAO-B) decelerates the breakdown of dopamine in the brain, consequently augmenting dopaminergic neurotransmission, which is a critical pathway for ameliorating motor symptomatology of Parkinson's disease (PD). Chalcones are widely recognized as the lead inhibitors of MAO-B and hold significant therapeutic value for PD. Inspired by safinamide's pharmacophoric features, the study focuses on designing, synthesizing, and evaluating a novel series of fluorinated benzyloxy chalcone derivatives as selective MAO-B inhibitors. Thirteen fluorobenzyloxy chalcone derivatives were synthesized and evaluated for their inhibition of monoamine oxidase (MAO). All compounds showed better inhibition of MAO-B than of MAO-A. Compound (E)1-(4-bromophenyl)-3-(2-((3-fluorobenzyl)oxy)phenyl)prop-2-en-1-one (FBZ13) most potently inhibited MAO-B with an IC50 value of 0.0053 μM, followed by (E)3-(2-((3-fluorobenzyl)oxy)phenyl)-1-(thiophen-2-yl)prop-2-en-1-one (FBZ6) (IC50 = 0.023 μM). The IC50 value of FBZ13 was 4.0 times lower than that of reference drug safinamide. All compounds showed weak MAO-A inhibition, FBZ13 and FBZ6 displayed exceptionally high selectivity for MAO-B. Kinetic studies confirmed that these two compounds function as competitive and reversible MAO-B inhibitors. Additionally, PAMPA results indicated excellent membrane permeability and CNS bioavailability for FBZ13 and FBZ6, highlighting their promise as central nervous system-active agents. In vitro antioxidant assays evaluated the activities of enzymes (SOD, CAT, GSH, and GPx) in human neuroblastoma cells exposed to lipopolysaccharide (LPS). Treatment with compounds FBZ6 and FBZ13 (10 μM each) significantly enhanced enzyme activities, mitigating LPS-induced oxidative stress. Lead compounds were stabilized in protein–ligand complexes by the π–π stacking, which enabled them to bind to the active site of hMAO-B effectively. These results suggest that FBZ6 and FBZ13 are potent reversible selective MAO-B inhibitors, and they can be used as potential agents for the treatment of neurological disorders such as Alzheimer's diseases and PD.

Oishi, Yasuhiro; Kitatani, Motoharu; Nakajima, Kichitaro; Ogi, Hirotsugu; Kusakabe, Koichi

doi: 10.1039/d5ra08004epmid: 41189812

The formation of amyloid fibrils comprising amyloid β (Aβ) peptides is associated with the pathology of Alzheimer's disease. In this study, we theoretically investigated conformational changes of a flat double-layer structure of two Aβ20−34 peptides using the density functional theory calculation. Several twisted conformations were identified as local energy minima in which a part of the peptide chain bends upward while the rest remains bound to the lower Aβ20−34 monomer. Flat-to-twisted conformational transition exhibited endothermic behavior, with endothermic energy increasing as more backbone hydrogen bonds were broken. In addition, the loss of van der Waals interaction from the hydrophobic sidechain contributed to endothermicity. The nudged elastic band method was applied to analyze the potential energy surface connecting the flat and twisted conformations. Comparison of the activation barriers between different twisted conformations revealed that certain twisted conformations returned relatively easily to the flat conformation, whereas others encountered a higher activation barrier and reverted less readily. Detailed structural analysis revealed that the twisted conformation's propensity to return originates from the local steric hindrance imposed by the sidechain near the torsional axis.