The Royal Society of Chemistry最新文献

{"title":"TRIumph in nanotoxicology: simplifying transcriptomics into a single predictive variable.","authors":"Viacheslav Muratov, Karolina Jagiello, Tomasz Puzyn","doi":"10.1039/d5nh00330j","DOIUrl":"10.1039/d5nh00330j","url":null,"abstract":"<p><p>The primary aim of our study was to address the problem of transcriptomic data complexity by introducing a novel transcriptomic response index (TRI), compressing the entire transcriptomic space into a single variable, and linking it with the inhaled multiwalled carbon nanotubes (MWCNTs) properties. This methodology allows us to predict fold change values of thousands of differentially expressed genes (DEGs) using a single variable and a single quantitative structure-activity relationship (QSAR) model. In the context of this work, TRI compressed 5167 DEGs into a single variable, explaining 99.9% of the entire transcriptomic space. Further TRI was linked to the properties of inhaled MWCNTs using a nano-QSAR model with statistics <i>R</i>² = 0.83, <i>Q</i>_CV² = 0.8, and <i>Q</i>² = 0.78, which show a high level of goodness-of-fit, robustness, and predictability of the obtained model. By training a nano-QSAR model on fold changes of thousands of DEGs using a single variable, our study significantly contributes not only to new approach methodologies (NAMs) focused on reducing animal testing but also decreases the amount of computational resources needed for work with complex transcriptomic data. Developed during this work, the software called ChemBioML Platform (https://chembioml.com) offers researchers a powerful free-to-use tool for training regulatory acceptable machine learning (ML) models without a strong background in programming. The ChemBioML Platform integrates the ML capabilities of Python with the advanced graphical interface of unreal engine 5, creating a bridge between scientific research and the game development industry.</p>","PeriodicalId":93,"journal":{"name":"Nanoscale Horizons","volume":" ","pages":""},"PeriodicalIF":6.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Excellent hydrogen storage capabilities and optoelectronic attributes of XClH6 (Li, Na, and K) perovskite hydrides for green energy technologies","authors":"Hudabia Murtaza, Ahmed B. M. Ibrahim, Junaid Munir, Abhinav Kumar, Mohamed A. Habib, Ankit Dilipkumar Oza and Quratul Ain","doi":"10.1039/D5RA03544A","DOIUrl":"https://doi.org/10.1039/D5RA03544A","url":null,"abstract":"<p >The high hydrogen storage capacity, stability, and reversibility of perovskite hydrides make them promising materials for the energy industry. They play a vital role in sustainable energy technologies, including fuel cells and hydrogen storage systems. This work offers a comprehensive understanding of the physical attributes of XClH<small>₆</small> (X = Li, Na, and K), utilizing the DFT-based Wien2K code. The quantum mechanical effects, along with Coulombic repulsions, are incorporated using the mBJ functional. For the assessment of the structural and thermo-dynamical integrity of XClH<small>₆</small> (X = Li, Na, and K), optimization curves, tolerance factors, and formation energies are evaluated. The second ordered stress energy tensor is employed to compute the elastic constants of cubic XClH<small>₆</small> (X = Li, Na, and K). The electronic properties are analyzed, which revealed indirect bandgaps of 0.29 eV, 0.55 eV, and 1.87 eV for LiClH<small>_6,</small> NaClH<small>_6,</small> and KClH<small>₆</small>, respectively. The electromagnetic interaction depicts that the studied hydrides possess higher divergence and dispersion in the visible range. The gravimetric densities for LiClH<small>₆</small>, NaClH<small>₆</small>, and KClH<small>₆</small> are obtained as 10.97 wt%, 8.38 wt%, and 6.92 wt%, respectively, which exceed the criteria mentioned by the US DOE for 2025, making these materials excellent contenders for renewable energy and hydrogen storage.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 38","pages":" 31609-31619"},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra03544a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144929147","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}

{"title":"A comprehensive review on PTSA-based deep eutectic solvents","authors":"Anna Canela-Xandri, Oriol Tomàs-Badell and Mercè Balcells","doi":"10.1039/D5RA02149A","DOIUrl":"https://doi.org/10.1039/D5RA02149A","url":null,"abstract":"<p >A key challenge in industrial processes is replacing fossil-based solvents with sustainable, renewable alternatives while minimizing industrial waste and enhancing sustainability. Deep eutectic solvents (DESs), with their exceptional properties, offer a promising solution. These solvents can be tailored from a wide variety of hydrogen bond donors (HBDs) and acceptors (HBAs), making them highly customizable, cost-effective, and versatile. Moreover, their excellent biocompatibility and biodegradability position them as ideal candidates for green chemistry applications. DESs are easy to prepare and offer numerous advantages, often serving a dual role as both solvents and active catalysts, depending on their composition and molar ratios. One particularly interesting HBD component for DESs is <em>p</em>-toluenesulfonic acid (PTSA)—a solid, stable, and affordable strong organic acid. PTSA interacts effectively with various HBAs, making it highly valuable for applications requiring strong acidity and proton availability. This review explores PTSA's diverse applications and highlights its untapped potential in DES formulations. Additionally, it provides insights into HBA selection tendencies based on specific applications and starting materials. By showcasing PTSA's advantageous properties and versatility, this review underscores its role in advancing green chemistry and fostering innovation in sustainable solvent development.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 38","pages":" 31706-31722"},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02149a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144934568","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}

{"title":"Metal oxide-based heterogeneous acid catalysts for sustainable biodiesel synthesis: recent advances and key challenges","authors":"Qiuyun Zhang, Jialu Wang, Xiaojuan Zhang, Taoli Deng, Yutao Zhang and Peihua Ma","doi":"10.1039/D5RA05017K","DOIUrl":"https://doi.org/10.1039/D5RA05017K","url":null,"abstract":"<p >The synthesis of biodiesel is given wide attention due to its environmental benefits, renewability, and long-term sustainability. Importantly, it can also contribute to the elimination of the current global energy and climate change challenges. However, its production has been studied by the diverse catalytic systems. Metal oxide-based heterogeneous acid catalysts exhibit superior properties such as excellent reactivity, high thermal stability, resistance to free fatty acids and water, and reusability. Hence, the development of highly efficient and stable metal oxide-based heterogeneous acid catalysts is essential for future industrial applications. This review systematically explores recent developments in the production of biodiesel using metal oxide-based heterogeneous acid catalysts. The catalyst design and preparation, structural and physicochemical properties, operating reaction conditions, and catalytic behaviors of metal oxide-based heterogeneous acid catalysts, including sulfated metal oxide catalysts, different metal oxide-based acid catalysts, mixed metal oxide-based acid catalysts, and MOF-derived metal oxide-based catalysts, are discussed. Finally, the review concludes with guidance on the rational design of metal oxide-based heterogeneous acid catalysts for eco-friendly and cost-effective biodiesel production and puts forward the current research challenges and future development perspectives, aiming to promote innovation in large-scale industrial biodiesel production.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 38","pages":" 31683-31705"},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra05017k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144929128","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}

{"title":"Role of hydrothermally prepared CeO2 in developing chitosan-based functional coating for banana preservation","authors":"Thuong Thi Nguyen, Bao-Tran Tran Pham, Dinh Thien Le, Bang-Tam Thi Dao and Chi Nhan Ha Thuc","doi":"10.1039/D5RA05091J","DOIUrl":"https://doi.org/10.1039/D5RA05091J","url":null,"abstract":"<p >This work aims to construct a nanocomposite coating made from chitosan (CS) and hydrothermally prepared ceria nanoparticles (hCeO<small>₂</small> NPs), and thoroughly evaluate its influence on extending the lifespan of post-harvest bananas over a 12-day period. The hCeO<small>₂</small> NPs were characterized to confirm their synthesis before being integrated within the CS matrix. The morphological, structural, mechanical, water-, and UV-barrier properties of nanocomposite coating films were determined. Furthermore, the physicochemical properties of the fresh banana, such as visual attributes, peel color, respiration rate, firmness, weight loss, total soluble solids, titratable acidity, ripening rate, and pH, are thoroughly considered throughout storage. Results showed that the water permeability, solubility, swelling index, fracture resistance, and flexibility are significantly enhanced by adding 1–2% (w/w) hCeO<small>₂</small> NPs. Notably, a 3.5- and 1.6-fold increase in the fracture strength and plasticity of CS was achieved by adding 1.5% (w/w) hCeO<small>₂</small> NPs. The great UV-barrier function of the hCeO<small>₂</small>-loaded CS nanocomposite coating films in UVB and UVC is found. For banana preservation, the CS-1.5%-hCeO<small>₂</small> nanocomposite coating manifested its superior efficiency in retarding the banana ripening compared to CS, commercial chitosan products, and uncoated fruit, extending the expiration date of fresh bananas without deteriorating the fruit's physicochemical characteristics.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 38","pages":" 31620-31631"},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra05091j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144929150","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}

{"title":"Salt-responsive behaviors of PVBTACl, NaPSS, and their complex by molecular dynamics simulations and experiments.","authors":"Tianyi Wang, Shubhadeep Nag, Ruchi Patel, Sabit Timilsina, Bhuvnesh Bharti, Yen-Fang Su, Yaxin An","doi":"10.1039/d5sm00282f","DOIUrl":"https://doi.org/10.1039/d5sm00282f","url":null,"abstract":"<p><p>Polyelectrolytes, macromolecules with ionizable groups, play a critical role in applications ranging from energy storage and drug delivery to adhesives, owing to their strong interactions with ionic solutes and water. Despite their widespread utility, an atomistic understanding of how polyelectrolytes interact with ions remains incomplete, limiting the ability to precisely control their conformation and functional properties. To bridge this knowledge gap, we conducted molecular dynamics simulations of two representative polyelectrolytes, poly(vinylbenzyl trimethylammonium chloride) (PVBTACl) and sodium polystyrene sulfonate (NaPSS), across varying salt concentrations. We observed distinct salt-responsive behaviors: as the salt (NaCl) concentration increases from 0 to 2 M, the radius of gyration (<i>R</i>_g) of NaPSS decreases, indicating polymer compaction, while PVBTACl remains relatively unaffected. When the salt concentration is further increased to 6 M, PVBTACl undergoes significant collapse, whereas NaPSS remains in a compact state with minimal further conformational change. The difference in the salt-responsive behavior results from the local counterion structures, where the counterions of PVBTACl are less ordered than those of NaPSS. We further examined the PVBTACl/NaPSS complex to assess deviations from the behavior of isolated polymers, revealing enhanced association in contrast to the conventionally observed dissociation at the high salt concentration. Experimental transmittance measurements of equimolar PVBTACl/NaPSS mixtures across increasing salt concentrations confirmed stable complexation behavior under high-salt conditions, supporting the simulation-based observations of persistent association between PVBTACl and NaPSS. This study offers a mechanistic understanding of salt-induced conformational changes, providing design principles for tuning polyelectrolyte properties in functional materials.</p>","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.8,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nitro and nitritosilanes: do they and can they exist?","authors":"Houari Dahmani, Louis-Philippe Poulin, Charles-Émile Fecteau, Lara Harter, Paul Andrew Johnson, Guillaume Bélanger-Chabot","doi":"10.1039/d5cc03923a","DOIUrl":"10.1039/d5cc03923a","url":null,"abstract":"<p><p>Nitrosilanes are unknown, much like the nitro analogues of most metalloids. Their nitrite isomers are better known and even used as reagents. Still, most studies on nitritosilanes focus on reactivity and there remains a doubt on their identity and even their existence. In this contribution, we verify computationally whether nitrosilanes could exist and obtain full confirmation for the existence of nitritosilanes.</p>","PeriodicalId":67,"journal":{"name":"Chemical Communications","volume":" ","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photochemical carbosulfonylative cross-coupling of alkenes.","authors":"Vanessa E Becker, Mandapati Bhargava Reddy, Eoghan M McGarrigle","doi":"10.1039/d5ob01229e","DOIUrl":"https://doi.org/10.1039/d5ob01229e","url":null,"abstract":"<p><p>A photochemical carbosulfonylative protocol for the formation of C-S and C-C bonds between sulfinate salts and alkenes is reported. This approach couples two alkene molecules to give access to highly functionalized sp³ sulfone products. Homo-coupled and polarity mismatched cross-coupled products were obtained. The utility of the methodology is highlighted by further transformations of the novel sulfone products.</p>","PeriodicalId":96,"journal":{"name":"Organic & Biomolecular Chemistry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ligand-based virtual screening to discover potential inhibitors of SARS-CoV-2 main protease.","authors":"Gurmeet Kaur, Bhupesh Goyal","doi":"10.1039/d5cp01814e","DOIUrl":"10.1039/d5cp01814e","url":null,"abstract":"<p><p>The main protease (M^pro, also known as 3CL^pro), a pivotal enzyme of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been considered a prime target for drug development due to its crucial role in viral replication and transcription. Importantly, a high degree of conservation in more than 13 million SARS-CoV-2 sequences affords M^pro as a promising target for antiviral therapy to impede the genetic evolution of SARS-CoV-2. In this work, ∼16 million compounds from various small molecule databases were screened using ligand-based virtual screening (LBVS) with boceprevir as the reference compound to identify new small molecule inhibitors of M^pro. Boceprevir [hepatitis C virus (HCV) drug] has been repurposed as a drug candidate against M^pro activity (IC₅₀ = 4.13 ± 0.61 μM). The lead compounds exhibiting higher binding affinities (-9.9 to -8.0 kcal mol^-1) than boceprevir (-7.5 kcal mol^-1) were identified from a library of 850 compounds using molecular docking. Furthermore, molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) analysis depicted ChEMBL144205 (C3), ZINC000091755358 (C5), and ZINC000092066113 (C9) with binding affinities of -65.2 ± 6.5, -66.1 ± 7.1, and -67.3 ± 5.8 kcal mol^-1, respectively, as high-affinity binders to M^pro. The identified compounds displayed a favourable drug-likeness profile without violating Lipinski's rule of five. Molecular dynamics (MD) simulations revealed the higher structural stability and reduced residue-level fluctuations in M^pro upon binding of C3, C5, and C9 as compared to apo-M^pro and M^pro-boceprevir. Notably, conformational clustering and FEL analyses depicted hydrogen bond interactions of C3 with Thr26, oxyanion hole residues (Asn142 and Gly143), the catalytic residue (Cys145), and Glu166 of M^pro, suggesting its strong binding affinity and potential inhibitory effect. The integrated computational methodology employed in this work identified promising lead compounds against M^pro activity, which warrants further experimental validation to develop them as antiviral agents against SARS-CoV-2.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144936731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical study on the mechanisms and kinetics of nitrous acid with the simplest aromatic Criegee intermediate","authors":"Guangliang Chen, Mingqiang Huang, Guangzhen Gao, Xingqiang Liu, Changjin Hu, Weixiong Zhao, Xuejun Gu and Weijun Zhang","doi":"10.1039/D5RA03441H","DOIUrl":"https://doi.org/10.1039/D5RA03441H","url":null,"abstract":"<p >Nitrous acid (HONO) is a vital pollutant gas and the nitrogen-containing organic compounds (NOCs) produced by its reaction are the main components of aerosols. The reaction mechanisms and kinetics of HONO and the simplest aromatic Criegee intermediate (PhCHOO) are investigated by density functional theory and transition state theory in this study. The results demonstrate that cycloaddition of HONO and PhCHOO to form heteroozonide with the highest activation energy and smallest rate constant does not easily occur. Pathways of oxygen atom transfer and cycloaddition can form <em>in situ</em> HNO<small>₃</small> and benzoic acid. Meanwhile, the hydrogen atom transfer pathway results in the generation of phenyl hydroperoxide methyl nitrite (Ph-HPMN), which has the lowest activation energy, dominating the reaction between HONO and PhCHOO with a rate constant (5.68 × 10<small>⁻¹³</small> cm<small>³</small> per molecule per s) close to that with OH radicals (4.83 × 10<small>⁻¹²</small> cm<small>³</small> per molecule per s). These results provide a theoretical reference for clarifying the mechanism of generation of NOCs formed from ozonolysis of styrene and other olefin compounds in the presence of HONO.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 38","pages":" 31651-31663"},"PeriodicalIF":4.6,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra03441h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144929164","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}