Two new macrolides, penicurvularins A and B (1 and 2), and the three known compounds (3-5) were isolated from cultures of the ascomycete fungus Alternaria sp. Their structures were elucidated primarily by NMR experiments. The absolute configuration of 1 was assigned from electronic circular dichroism calculations. Compounds 1 and 5 are active against aquatic pathogenic bacteria Vibrio alginolyticus and V. harveyi with MIC values ranging from 4 to 8 µg mL-1, while compound 5 is cytotoxic against tumor cell lines Huh7, 786-O, and 5673 with IC50 values of 11.6, 10.7, and 3.5 µM, respectively.
{"title":"Penicurvularins A and B, macrolides from an ascomycete fungus <i>Alternaria</i> sp.","authors":"Peinan Fu, Xi Ren, Qiaoling Wang, Feng Guo, Tingnan Zhou, Zhiyang Lv","doi":"10.1039/d5ra09998f","DOIUrl":"https://doi.org/10.1039/d5ra09998f","url":null,"abstract":"<p><p>Two new macrolides, penicurvularins A and B (1 and 2), and the three known compounds (3-5) were isolated from cultures of the ascomycete fungus <i>Alternaria</i> sp. Their structures were elucidated primarily by NMR experiments. The absolute configuration of 1 was assigned from electronic circular dichroism calculations. Compounds 1 and 5 are active against aquatic pathogenic bacteria <i>Vibrio alginolyticus</i> and <i>V. harveyi</i> with MIC values ranging from 4 to 8 µg mL<sup>-1</sup>, while compound 5 is cytotoxic against tumor cell lines Huh7, 786-O, and 5673 with IC<sub>50</sub> values of 11.6, 10.7, and 3.5 µM, respectively.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7830-7834"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879298/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra09156j
Zahra Adeli, Morteza Rouhani, Bahareh Sadeghi
The interaction of cationic species with aza-homocubanes provides a powerful platform for probing the effects of cage topology on electronic structure and noncovalent binding phenomena. Here, density functional theory (DFT) calculations were employed to investigate the complexation of 1-azahomocubane and 9-azahomocubane with H+, Li+, Na+, K+, Mg2+, and Ca2+. Optimized geometries reveal systematic trends in cation-nitrogen bond distances, with protonation yielding short covalent-type N-H+ interactions (∼1.0 Å), alkali metals displaying increasing separation with ionic radius (N-Li ≈ 1.9 Å, N-Na ≈ 2.3 Å, N-K ≈ 2.7 Å), and alkaline earth dications forming significantly shorter and stronger bonds than size-comparable alkali cations (N-Mg2+ ≈ 2.0 Å vs. N-Na ≈ 2.3 Å). Analysis of Hirshfeld charges confirmed substantial electron transfer from nitrogen to the bound cation, with the charge on N shifting from -0.134e in free 1-aza to +0.067e upon protonation, and from -0.163e in free 9-aza to +0.058e in its protonated form. For metal complexes, the nitrogen charges became even more positive, e.g., -0.141e → +0.666e in (1-aza + Li)+ and -0.158e → +0.663e in (9-aza + Li)+, highlighting significant charge redistribution. The cation affinity (CA) and CB (cation basicity) indices quantified the stabilization: for instance, CA/CB values of 48.84/41.50 kcal mol-1 were obtained for (1-aza + Li)+ compared to 46.13/38.91 kcal mol-1 for (9-aza + Li)+, confirming stronger binding in 1-aza. The non-covalent interaction (NCI) isosurfaces and reduced density gradient (RDG) profiles revealed localized covalent-like interactions for protonated species, while alkali metals exhibited more diffuse electrostatic contacts, with dications displaying highly concentrated interaction regions. Collectively, the results reveal subtle but systematic differences between the two isomers, with 1-azahomocubane often exhibiting slightly shorter interaction distances and marginally enhanced stabilization relative to 9-azahomocubane, highlighting the influence of nitrogen topology on cation binding.
{"title":"How topology governs cation affinity: protonation and metal coordination in 1- and 9-azahomocubane.","authors":"Zahra Adeli, Morteza Rouhani, Bahareh Sadeghi","doi":"10.1039/d5ra09156j","DOIUrl":"https://doi.org/10.1039/d5ra09156j","url":null,"abstract":"<p><p>The interaction of cationic species with aza-homocubanes provides a powerful platform for probing the effects of cage topology on electronic structure and noncovalent binding phenomena. Here, density functional theory (DFT) calculations were employed to investigate the complexation of 1-azahomocubane and 9-azahomocubane with H<sup>+</sup>, Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Mg<sup>2+</sup>, and Ca<sup>2+</sup>. Optimized geometries reveal systematic trends in cation-nitrogen bond distances, with protonation yielding short covalent-type N-H<sup>+</sup> interactions (∼1.0 Å), alkali metals displaying increasing separation with ionic radius (N-Li ≈ 1.9 Å, N-Na ≈ 2.3 Å, N-K ≈ 2.7 Å), and alkaline earth dications forming significantly shorter and stronger bonds than size-comparable alkali cations (N-Mg<sup>2+</sup> ≈ 2.0 Å <i>vs.</i> N-Na ≈ 2.3 Å). Analysis of Hirshfeld charges confirmed substantial electron transfer from nitrogen to the bound cation, with the charge on N shifting from -0.134<i>e</i> in free 1-aza to +0.067<i>e</i> upon protonation, and from -0.163<i>e</i> in free 9-aza to +0.058<i>e</i> in its protonated form. For metal complexes, the nitrogen charges became even more positive, <i>e.g.</i>, -0.141<i>e</i> → +0.666<i>e</i> in (1-aza + Li)<sup>+</sup> and -0.158<i>e</i> → +0.663<i>e</i> in (9-aza + Li)<sup>+</sup>, highlighting significant charge redistribution. The cation affinity (CA) and CB (cation basicity) indices quantified the stabilization: for instance, CA/CB values of 48.84/41.50 kcal mol<sup>-1</sup> were obtained for (1-aza + Li)<sup>+</sup> compared to 46.13/38.91 kcal mol<sup>-1</sup> for (9-aza + Li)<sup>+</sup>, confirming stronger binding in 1-aza. The non-covalent interaction (NCI) isosurfaces and reduced density gradient (RDG) profiles revealed localized covalent-like interactions for protonated species, while alkali metals exhibited more diffuse electrostatic contacts, with dications displaying highly concentrated interaction regions. Collectively, the results reveal subtle but systematic differences between the two isomers, with 1-azahomocubane often exhibiting slightly shorter interaction distances and marginally enhanced stabilization relative to 9-azahomocubane, highlighting the influence of nitrogen topology on cation binding.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7835-7843"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879548/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra07750h
Sensu Tunca, Iqra Rabani, Karolien De Wael
Conventional thin-film supercapacitors are limited by low energy density and poor charge balance between electrodes, restricting their integration into miniaturized electronic devices. In this study, reduced TiO2 nanotubes (R-TiO2 NTs) were fabricated via a straightforward anodization process followed by electrochemical reduction (self-doping) and further decorated with Ni(OH)2 nanospheres. These R-TiO2 NTs/Ni(OH)2 NSs electrodes were employed as both positive and negative electrodes for symmetric supercapacitors, and as positive electrodes in asymmetric configurations. To develop a suitable negative electrode, few-layer graphene (FLG) and graphene nanoplatelets (GNP) were combined, and the optimal FLG/GNP weight ratio was identified to balance charge storage. This electrode design enabled the fabrication of an asymmetric supercapacitor (ASC) with significantly enhanced energy storage performance. The superior performance of the ASC is attributed to a synergistic charge storage mechanism, where surface-controlled pseudocapacitive reactions of Ni(OH)2 nanosheets complement the double-layer capacitance of the FLG-GNP electrode, ensuring rapid charge-discharge kinetics, high rate capability, and excellent cycling stability. The ASC achieved an areal capacitance of 118.26 mF cm-2 and an energy density of 42.05 µWh cm-2 at 0.25 mA cm-2, compared to 19.38 mF cm-2 and 6.89 µWh cm-2 for the symmetric device. This work demonstrates a promising strategy for high-performance, scalable micro-supercapacitors with potential applications in flexible and miniaturized electronics.
{"title":"Enhanced energy storage in supercapacitors using R-TiO<sub>2</sub> nanotube and graphene-based electrodes.","authors":"Sensu Tunca, Iqra Rabani, Karolien De Wael","doi":"10.1039/d5ra07750h","DOIUrl":"https://doi.org/10.1039/d5ra07750h","url":null,"abstract":"<p><p>Conventional thin-film supercapacitors are limited by low energy density and poor charge balance between electrodes, restricting their integration into miniaturized electronic devices. In this study, reduced TiO<sub>2</sub> nanotubes (R-TiO<sub>2</sub> NTs) were fabricated <i>via</i> a straightforward anodization process followed by electrochemical reduction (self-doping) and further decorated with Ni(OH)<sub>2</sub> nanospheres. These R-TiO<sub>2</sub> NTs/Ni(OH)<sub>2</sub> NSs electrodes were employed as both positive and negative electrodes for symmetric supercapacitors, and as positive electrodes in asymmetric configurations. To develop a suitable negative electrode, few-layer graphene (FLG) and graphene nanoplatelets (GNP) were combined, and the optimal FLG/GNP weight ratio was identified to balance charge storage. This electrode design enabled the fabrication of an asymmetric supercapacitor (ASC) with significantly enhanced energy storage performance. The superior performance of the ASC is attributed to a synergistic charge storage mechanism, where surface-controlled pseudocapacitive reactions of Ni(OH)<sub>2</sub> nanosheets complement the double-layer capacitance of the FLG-GNP electrode, ensuring rapid charge-discharge kinetics, high rate capability, and excellent cycling stability. The ASC achieved an areal capacitance of 118.26 mF cm<sup>-2</sup> and an energy density of 42.05 µWh cm<sup>-2</sup> at 0.25 mA cm<sup>-2</sup>, compared to 19.38 mF cm<sup>-2</sup> and 6.89 µWh cm<sup>-2</sup> for the symmetric device. This work demonstrates a promising strategy for high-performance, scalable micro-supercapacitors with potential applications in flexible and miniaturized electronics.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7911-7921"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879991/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra08122j
Zhang Chunhua, Li Shengli, Bao Hua, Chen Panliang, Li Wenting, Fu Le, Han Aricha, Wu Yahan, Wang Longwei, Wang Li, Sun Haizhou
The study investigates a consistent technique for tracing the cashmere breeds and their geographical origins using mineral element fingerprinting from Inner Mongolia, China. 237 cashmere samples were collected from three different regions (Ordos, Chifeng and Alxa League) and four breeds (Albas, Mingan, Hanshan, Alxa white cashmere goats). Concentrations of 21 mineral elements were quantified by inductively coupled plasma mass spectrometry (ICP-MS) and assessed using multivariate statistical methods such as principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and orthogonal partial least squares-discriminant analysis (OPLS-DA). Among them, six elements (Mg, Mn, As, Sr, Ce and U; with Ce in regions and Sr in breeds, while the other five are common) discriminated significant regional and breed-specific differences (P < 0.05). Their concentrations ranged from 189.25-639.49 µg g-1, 7.48-16.24 µg g-1, 19.03-66.73 µg/100 g, 311.26-888.30 µg/100 g, 56.03-113.92 µg/100 g and 1.64-9.87 µg/100 g respectively across the regions with highly enriched Alxa samples. These six mineral elements served as key identifiers for traceability with high variable importance in projection (VIP > 1.0). The OPLS-DA model achieved excellent classification accuracy for both origin (R2 = 0.97) and breeds (R2 = 0.787). This novel study presents an integrated ICP-MS and OPLS-DA approach for authenticating geographical origins and breeds, providing a robust analytical basis for preventing fraud, certifying products and ensuring supply chain transparency in the luxury textile sector.
{"title":"Geographic and breed-specific traceability of cashmere <i>via</i> mineral element profiling in Inner Mongolia (Ordos, Chifeng, and Alxa League).","authors":"Zhang Chunhua, Li Shengli, Bao Hua, Chen Panliang, Li Wenting, Fu Le, Han Aricha, Wu Yahan, Wang Longwei, Wang Li, Sun Haizhou","doi":"10.1039/d5ra08122j","DOIUrl":"https://doi.org/10.1039/d5ra08122j","url":null,"abstract":"<p><p>The study investigates a consistent technique for tracing the cashmere breeds and their geographical origins using mineral element fingerprinting from Inner Mongolia, China. 237 cashmere samples were collected from three different regions (Ordos, Chifeng and Alxa League) and four breeds (Albas, Mingan, Hanshan, Alxa white cashmere goats). Concentrations of 21 mineral elements were quantified by inductively coupled plasma mass spectrometry (ICP-MS) and assessed using multivariate statistical methods such as principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and orthogonal partial least squares-discriminant analysis (OPLS-DA). Among them, six elements (Mg, Mn, As, Sr, Ce and U; with Ce in regions and Sr in breeds, while the other five are common) discriminated significant regional and breed-specific differences (<i>P</i> < 0.05). Their concentrations ranged from 189.25-639.49 µg g<sup>-1</sup>, 7.48-16.24 µg g<sup>-1</sup>, 19.03-66.73 µg/100 g, 311.26-888.30 µg/100 g, 56.03-113.92 µg/100 g and 1.64-9.87 µg/100 g respectively across the regions with highly enriched Alxa samples. These six mineral elements served as key identifiers for traceability with high variable importance in projection (VIP > 1.0). The OPLS-DA model achieved excellent classification accuracy for both origin (<i>R</i> <sup>2</sup> = 0.97) and breeds (<i>R</i> <sup>2</sup> = 0.787). This novel study presents an integrated ICP-MS and OPLS-DA approach for authenticating geographical origins and breeds, providing a robust analytical basis for preventing fraud, certifying products and ensuring supply chain transparency in the luxury textile sector.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7707-7716"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879993/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra08877a
Sailakshmi Janga, Kurapati Kalyan, Shaik M Abzal, Arshad Ahamed A, Manve Rasik Ramesh, Rajkumar Patel, Jatis Kumar Dash
In this work, tin selenide (SnSe) thin films were successfully synthesized using a cost-effective proximity co-evaporation method within a chemical vapor deposition (CVD) system. The process involved a thermally evaporated Sn thin film and selenium powder as precursors, arranged in a source-substrate-face-to-face configuration to enable uniform and self-limiting lateral growth under an inert atmosphere. X-ray diffraction (XRD) confirmed the formation of orthorhombic SnSe with high crystallinity and phase purity. Field emission scanning electron microscopy (FESEM) and energy-dispersive X-ray spectroscopy (EDS) revealed a uniform grain morphology and near-stoichiometric composition, while X-ray photoelectron spectroscopy (XPS) confirmed the presence of Sn2+ and Se2- oxidation states. Optical studies revealed a band gap of ∼1.15 eV, aligning well with the ideal range for optoelectronic applications. Electrical measurements demonstrated ohmic contact behavior, and photoresponse analysis under white LED illumination exhibited a significant enhancement in photocurrent, with a responsivity of 29.9 A W-1, detectivity of 3.8 × 1011 Jones, and quantum efficiency of 67.45%. These results show that the fabricated SnSe thin films could be suitable candidates for high-performance photodetectors and optoelectronic devices.
本文在化学气相沉积(CVD)系统中,采用一种具有成本效益的近距离共蒸发方法成功合成了硒化锡(SnSe)薄膜。该工艺包括热蒸发的锡薄膜和硒粉作为前体,以源-衬底-面对面的结构排列,以实现在惰性气氛下均匀和自我限制的横向生长。x射线衍射(XRD)证实形成了具有高结晶度和高相纯度的正交SnSe。场发射扫描电镜(FESEM)和能量色散x射线能谱(EDS)分析结果表明,样品具有均匀的晶粒形貌和近化学计量组成,而x射线光电子能谱(XPS)则证实了Sn2+和Se2-氧化态的存在。光学研究显示,带隙为1.15 eV,与光电应用的理想范围很好地吻合。电学测量显示出欧姆接触行为,白光LED照明下的光响应分析显示光电流显著增强,响应率为29.9 a W-1,探测率为3.8 × 1011 Jones,量子效率为67.45%。这些结果表明,所制备的SnSe薄膜可以作为高性能光电探测器和光电子器件的合适候选者。
{"title":"Proximity co-evaporation growth of SnSe thin films for high-responsivity photodetectors.","authors":"Sailakshmi Janga, Kurapati Kalyan, Shaik M Abzal, Arshad Ahamed A, Manve Rasik Ramesh, Rajkumar Patel, Jatis Kumar Dash","doi":"10.1039/d5ra08877a","DOIUrl":"https://doi.org/10.1039/d5ra08877a","url":null,"abstract":"<p><p>In this work, tin selenide (SnSe) thin films were successfully synthesized using a cost-effective proximity co-evaporation method within a chemical vapor deposition (CVD) system. The process involved a thermally evaporated Sn thin film and selenium powder as precursors, arranged in a source-substrate-face-to-face configuration to enable uniform and self-limiting lateral growth under an inert atmosphere. X-ray diffraction (XRD) confirmed the formation of orthorhombic SnSe with high crystallinity and phase purity. Field emission scanning electron microscopy (FESEM) and energy-dispersive X-ray spectroscopy (EDS) revealed a uniform grain morphology and near-stoichiometric composition, while X-ray photoelectron spectroscopy (XPS) confirmed the presence of Sn<sup>2+</sup> and Se<sup>2-</sup> oxidation states. Optical studies revealed a band gap of ∼1.15 eV, aligning well with the ideal range for optoelectronic applications. Electrical measurements demonstrated ohmic contact behavior, and photoresponse analysis under white LED illumination exhibited a significant enhancement in photocurrent, with a responsivity of 29.9 A W<sup>-1</sup>, detectivity of 3.8 × 10<sup>11</sup> Jones, and quantum efficiency of 67.45%. These results show that the fabricated SnSe thin films could be suitable candidates for high-performance photodetectors and optoelectronic devices.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7854-7862"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879990/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra09922f
Yufan Wang, Yue Wang, Li Qin, Zhuo Zhang, Yang Yu
The incorporation of microstructural designs into flexible sensors has emerged as a potent strategy to enhance the capability of capturing fine information. Herein, an ionic liquid microemulsion-template strategy is presented to fabricate conductive heterogels with a bicontinuous structure of interpenetrating hydrophilic and hydrophobic phases, in which the hydrophilic ionic liquid domain functions as ion-rich channels and provides conductivity. The hydrophobic polymer domain serves as a supporting skeleton. Amphiphilic zwitterions anchored at the phase interface serve as effective ion transport sites to improve ion conduction. The bicontinuous structure enhances the mechanical performance, anti-swelling, thermal stability and ion conductivity of the heterogels. The assembled flexible sensor exhibits the sensitive detection of subtle muscle movements and specific recognition of speech, weight and temperature. This study is expected to provide innovative insights into the design and regulation of ion channels in flexible sensing devices.
{"title":"Ionic liquid microemulsion-mediated heterogels with bicontinuous conductive channels for an ionic flexible sensor.","authors":"Yufan Wang, Yue Wang, Li Qin, Zhuo Zhang, Yang Yu","doi":"10.1039/d5ra09922f","DOIUrl":"https://doi.org/10.1039/d5ra09922f","url":null,"abstract":"<p><p>The incorporation of microstructural designs into flexible sensors has emerged as a potent strategy to enhance the capability of capturing fine information. Herein, an ionic liquid microemulsion-template strategy is presented to fabricate conductive heterogels with a bicontinuous structure of interpenetrating hydrophilic and hydrophobic phases, in which the hydrophilic ionic liquid domain functions as ion-rich channels and provides conductivity. The hydrophobic polymer domain serves as a supporting skeleton. Amphiphilic zwitterions anchored at the phase interface serve as effective ion transport sites to improve ion conduction. The bicontinuous structure enhances the mechanical performance, anti-swelling, thermal stability and ion conductivity of the heterogels. The assembled flexible sensor exhibits the sensitive detection of subtle muscle movements and specific recognition of speech, weight and temperature. This study is expected to provide innovative insights into the design and regulation of ion channels in flexible sensing devices.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7844-7853"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12880559/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra08320f
Samantha L Picciotti, Torrance M Jenkins, Tsian D Ramrattan, Mark H Schoenfisch
Acne vulgaris (acne) is a common skin disorder associated with significant psychosocial impact. Current clinical therapies include topical and systemic antibiotics, benzoyl peroxide, and retinoids. While moderately effective, these clinical therapies fail to target all four major pathogenic causes of acne and are associated with painful side effects. Nitric oxide (NO), an endogenous signaling molecule, represents a promising alternative to conventional acne treatments due to its innate antibacterial and immunomodulatory functions. As NO is highly reactive, macromolecular NO donors are required for its controlled, solution-phase delivery. Prior work has utilized silica nanoparticle scaffolds to store and deliver NO, with the silica scaffold being considered inert. Herein, NO-releasing hyaluronic acid (HA), an endogenously produced biopolymer, was modified with NO donors to enable a dual-action therapeutic capable of addressing the pathogenic factors responsible for acne development. The molecular weight of these HA derivatives proved important with respect to bactericidal activity against Cutibacterium acnes and ability to modulate keratinocyte proliferation, sebum production, and inflammation.
{"title":"Nitric oxide-releasing hyaluronic acid as an antibacterial and immunomodulatory acne therapeutic.","authors":"Samantha L Picciotti, Torrance M Jenkins, Tsian D Ramrattan, Mark H Schoenfisch","doi":"10.1039/d5ra08320f","DOIUrl":"https://doi.org/10.1039/d5ra08320f","url":null,"abstract":"<p><p>Acne vulgaris (acne) is a common skin disorder associated with significant psychosocial impact. Current clinical therapies include topical and systemic antibiotics, benzoyl peroxide, and retinoids. While moderately effective, these clinical therapies fail to target all four major pathogenic causes of acne and are associated with painful side effects. Nitric oxide (NO), an endogenous signaling molecule, represents a promising alternative to conventional acne treatments due to its innate antibacterial and immunomodulatory functions. As NO is highly reactive, macromolecular NO donors are required for its controlled, solution-phase delivery. Prior work has utilized silica nanoparticle scaffolds to store and deliver NO, with the silica scaffold being considered inert. Herein, NO-releasing hyaluronic acid (HA), an endogenously produced biopolymer, was modified with NO donors to enable a dual-action therapeutic capable of addressing the pathogenic factors responsible for acne development. The molecular weight of these HA derivatives proved important with respect to bactericidal activity against <i>Cutibacterium acnes</i> and ability to modulate keratinocyte proliferation, sebum production, and inflammation.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7687-7701"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879550/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra08898d
Siyang Chen, Jinhui Jia, Jian Du, Ningbo Qin, Xiaodong Xia
Due to its capacity to form complexes with polyphenols and to self-assemble as nanoparticles, zein could be utilized as an excellent carrier for polyphenols. The objective of this study was to examine the interaction between zein and phloretin (PHL) through multispectral analysis and molecular docking, and to prepare and characterize PHL-loaded zein nanoparticles. Spectral analysis and docking data confirmed that the binding process of the zein-PHL complex is mainly influenced by hydrogen bonding and van der Waals forces, and hydrophobic interaction was auxiliary, with static quenching as the primary fluorescence quenching mechanism. Meanwhile, zein nanoparticles loaded with PHL were successfully prepared using the anti-solvent precipitation method, which was evidenced by the morphology and size characterization. The hydrogen bond and hydrophobic interaction in the nanoparticles were further confirmed by Fourier transform infrared spectroscopy. This study elucidates the noncovalent interaction mechanism between zein and PHL, providing a theoretical foundation for the design of zein-polyphenol nanocarriers. These carriers show promising applications as emulsion stabilizers or delivery systems for lipophilic bioactives, thereby facilitating the development of functional foods with improved stability and enhanced bioavailability.
{"title":"Fabrication of a zein-phloretin complex and nanoparticles: interaction mechanism and characterization.","authors":"Siyang Chen, Jinhui Jia, Jian Du, Ningbo Qin, Xiaodong Xia","doi":"10.1039/d5ra08898d","DOIUrl":"https://doi.org/10.1039/d5ra08898d","url":null,"abstract":"<p><p>Due to its capacity to form complexes with polyphenols and to self-assemble as nanoparticles, zein could be utilized as an excellent carrier for polyphenols. The objective of this study was to examine the interaction between zein and phloretin (PHL) through multispectral analysis and molecular docking, and to prepare and characterize PHL-loaded zein nanoparticles. Spectral analysis and docking data confirmed that the binding process of the zein-PHL complex is mainly influenced by hydrogen bonding and van der Waals forces, and hydrophobic interaction was auxiliary, with static quenching as the primary fluorescence quenching mechanism. Meanwhile, zein nanoparticles loaded with PHL were successfully prepared using the anti-solvent precipitation method, which was evidenced by the morphology and size characterization. The hydrogen bond and hydrophobic interaction in the nanoparticles were further confirmed by Fourier transform infrared spectroscopy. This study elucidates the noncovalent interaction mechanism between zein and PHL, providing a theoretical foundation for the design of zein-polyphenol nanocarriers. These carriers show promising applications as emulsion stabilizers or delivery systems for lipophilic bioactives, thereby facilitating the development of functional foods with improved stability and enhanced bioavailability.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7717-7725"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879988/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lead-free halide perovskites have emerged as promising alternatives to toxic Pb-based photovoltaic absorbers, yet many candidates suffer from poor stability or unfavorable electronic properties. In this work, we present the first comprehensive first-principles and device-level investigation of the novel vacancy-ordered perovskites Q3GaBr6 (Q = Na, K) to evaluate their potential for next-generation optoelectronic and solar-cell applications. Density functional theory (DFT) calculations confirm that both compounds crystallize in a stable cubic Fm3̄m phase with negative formation energies, favorable tolerance factors, and strong Ga-Br bonding within rigid octahedral frameworks. Electronic-structure analysis reveals direct band gaps of 1.445 eV (K3GaBr6) and 1.991 eV (Na3GaBr6), with Br-4p states dominating the valence band and Ga-/Q-site orbitals contributing to the conduction band. Optical studies show high absorption (>104 cm-1 in the visible region), low reflectivity, strong dielectric response, and pronounced UV absorption, indicating suitability for broadband optoelectronics. Mechanical and phonon analyses further confirm mechanical stability, moderate stiffness, and absence of imaginary phonon modes, while AIMD simulations validate excellent thermal robustness at elevated temperatures. Incorporating DFT-extracted parameters into SCAPS-1D device modeling demonstrates promising photovoltaic performance, with efficiency, current density, and fill factor strongly influenced by absorber thickness, defect density, and doping concentration. Under ideal simulated conditions, the device shows a theoretical upper-limit efficiency of 22.21%. The proposed DFT-SCAPS integrated approach provides an efficient and computationally economical route to screen and optimize lead-free perovskite absorbers, significantly reducing experimental trial-and-error while enabling accurate prediction of photovoltaic performance.
无铅卤化物钙钛矿已成为有毒的铅基光伏吸收剂的有希望的替代品,但许多候选材料的稳定性差或电子性能不利。在这项工作中,我们首次对新型空位有序钙钛矿Q3GaBr6 (Q = Na, K)进行了全面的第一性原理和器件级研究,以评估其在下一代光电和太阳能电池应用中的潜力。密度泛函理论(DFT)计算证实,这两种化合物都在稳定的立方Fm3 * m相中结晶,形成能为负,具有良好的容差因子,并且在刚性八面体框架内具有强的Ga-Br键。电子结构分析显示直接带隙为1.445 eV (K3GaBr6)和1.991 eV (Na3GaBr6),其中Br-4p态主导价带,Ga-/ q位轨道参与导带。光学研究表明,高吸收(>104 cm-1在可见光区),低反射率,强介电响应和明显的紫外吸收,表明适合宽带光电子学。机械和声子分析进一步证实了机械稳定性、中等刚度和不存在假想声子模式,而AIMD模拟验证了在高温下的优异热鲁棒性。将dft提取的参数整合到SCAPS-1D器件建模中显示出良好的光伏性能,吸收剂厚度、缺陷密度和掺杂浓度对效率、电流密度和填充因子的影响很大。在理想的模拟条件下,该装置的理论上限效率为22.21%。所提出的DFT-SCAPS集成方法提供了一种高效且计算经济的方法来筛选和优化无铅钙钛矿吸收剂,显着减少了实验试错,同时能够准确预测光伏性能。
{"title":"First-principles calculations to investigate structural, electronic, optical, elastic, mechanical and phonon properties of novel Q<sub>3</sub>GaBr<sub>6</sub> (Q = Na and K) for next-generation lead-free solar cells.","authors":"Rifat Rafiu, Md Sakib Hasan, Md Azizur Rahman, Imtiaz Ahamed Apon, Karim Kriaa, Mohamed Benghanem, S AlFaify, Noureddine Elboughdiri","doi":"10.1039/d5ra10011a","DOIUrl":"https://doi.org/10.1039/d5ra10011a","url":null,"abstract":"<p><p>Lead-free halide perovskites have emerged as promising alternatives to toxic Pb-based photovoltaic absorbers, yet many candidates suffer from poor stability or unfavorable electronic properties. In this work, we present the first comprehensive first-principles and device-level investigation of the novel vacancy-ordered perovskites Q<sub>3</sub>GaBr<sub>6</sub> (Q = Na, K) to evaluate their potential for next-generation optoelectronic and solar-cell applications. Density functional theory (DFT) calculations confirm that both compounds crystallize in a stable cubic <i>Fm</i>3̄<i>m</i> phase with negative formation energies, favorable tolerance factors, and strong Ga-Br bonding within rigid octahedral frameworks. Electronic-structure analysis reveals direct band gaps of 1.445 eV (K<sub>3</sub>GaBr<sub>6</sub>) and 1.991 eV (Na<sub>3</sub>GaBr<sub>6</sub>), with Br-4p states dominating the valence band and Ga-/Q-site orbitals contributing to the conduction band. Optical studies show high absorption (>10<sup>4</sup> cm<sup>-1</sup> in the visible region), low reflectivity, strong dielectric response, and pronounced UV absorption, indicating suitability for broadband optoelectronics. Mechanical and phonon analyses further confirm mechanical stability, moderate stiffness, and absence of imaginary phonon modes, while AIMD simulations validate excellent thermal robustness at elevated temperatures. Incorporating DFT-extracted parameters into SCAPS-1D device modeling demonstrates promising photovoltaic performance, with efficiency, current density, and fill factor strongly influenced by absorber thickness, defect density, and doping concentration. Under ideal simulated conditions, the device shows a theoretical upper-limit efficiency of 22.21%. The proposed DFT-SCAPS integrated approach provides an efficient and computationally economical route to screen and optimize lead-free perovskite absorbers, significantly reducing experimental trial-and-error while enabling accurate prediction of photovoltaic performance.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7803-7829"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12879299/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140312","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-06eCollection Date: 2026-02-05DOI: 10.1039/d5ra08517a
Srikanth Ponnada
Fuel cells have lately garnered interest as a potentially advantageous technology for clean and efficient energy conversion. One type that has caught people's attention is the anion exchange membrane fuel cell (AEMFC), which can run on a variety of fuels and operates at low and high temperatures. Exploring its basic working principles, important materials, obstacles, and recent breakthroughs, this perspective presents a comprehensive introduction to AEMFC technology. The anion exchange membrane (AEM) and the electrodes of the AEMFC work together to improve the cell performance and the efficiency of the system as a whole. Furthermore, this review emphasizes the ways in which AEMFC technology is being improved by ML and AI technologies. Through the identification of crucial parameters and the improvement of the membrane electrode assembly (MEA), these technologies have the potential to optimize the performance of AEMFCs while drastically cutting down on the time and effort needed for experimental testing. Finally, we take a look at the possibilities and threats for further study of fuel cell technology-based sustainable energy generation using AEMs in conjunction with new electrode materials. This article introduces a structured framework and categorizes the following key concepts: need for anion exchange membranes (AEM) > mechanisms of anion conductivities > ORR (oxygen reduction reaction) > interfacial phenomena at the electrode-AEM interface > water management > integration of artificial intelligence (AI)/machine learning > neural networks (NN) > schemes for learning > predictive modeling > optimization algorithms and optimizing algorithms > AI in fault detection > AI in maintenance of fuel cells and in materials discovery.
{"title":"Machine learning in next-generation AEM fuel cells: a systematic review.","authors":"Srikanth Ponnada","doi":"10.1039/d5ra08517a","DOIUrl":"https://doi.org/10.1039/d5ra08517a","url":null,"abstract":"<p><p>Fuel cells have lately garnered interest as a potentially advantageous technology for clean and efficient energy conversion. One type that has caught people's attention is the anion exchange membrane fuel cell (AEMFC), which can run on a variety of fuels and operates at low and high temperatures. Exploring its basic working principles, important materials, obstacles, and recent breakthroughs, this perspective presents a comprehensive introduction to AEMFC technology. The anion exchange membrane (AEM) and the electrodes of the AEMFC work together to improve the cell performance and the efficiency of the system as a whole. Furthermore, this review emphasizes the ways in which AEMFC technology is being improved by ML and AI technologies. Through the identification of crucial parameters and the improvement of the membrane electrode assembly (MEA), these technologies have the potential to optimize the performance of AEMFCs while drastically cutting down on the time and effort needed for experimental testing. Finally, we take a look at the possibilities and threats for further study of fuel cell technology-based sustainable energy generation using AEMs in conjunction with new electrode materials. This article introduces a structured framework and categorizes the following key concepts: need for anion exchange membranes (AEM) > mechanisms of anion conductivities > ORR (oxygen reduction reaction) > interfacial phenomena at the electrode-AEM interface > water management > integration of artificial intelligence (AI)/machine learning > neural networks (NN) > schemes for learning > predictive modeling > optimization algorithms and optimizing algorithms > AI in fault detection > AI in maintenance of fuel cells and in materials discovery.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":"16 9","pages":"7863-7910"},"PeriodicalIF":4.6,"publicationDate":"2026-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12878839/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146140314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}