The Royal Society of Chemistry最新文献

{"title":"A DFT/TD-DFT investigation of clozapine adsorption on B12Y12 (Y = N, P) nanocages as vehicles for applications in schizophrenia treatment†","authors":"Charly Tedjeuguim Tsapi, Stanley Numbonui Tasheh, Aymard Didier Tamafo Fouegue, Numbonui Angela Beri, Caryne Isabelle Lekeufack Alongamo, Emmanuel Dassi Atongo and Julius Numbonui Ghogomu","doi":"10.1039/D5RA02752G","DOIUrl":"https://doi.org/10.1039/D5RA02752G","url":null,"abstract":"<p >Clozapine (<strong>Clo</strong>) is a highly effective antipsychotic for treatment-resistant schizophrenia, but its clinical use is hampered by poor delivery due to its lipophilic nature. In this study, density functional theory (DFT) and time-dependent DFT (TD-DFT) were used to investigate <strong>B<small>₁₂</small>N<small>₁₂</small></strong> and <strong>B<small>₁₂</small>P<small>₁₂</small></strong> nanocages as potential carriers for <strong>Clo</strong> delivery. Molecular electrostatic potential (MEP) analysis revealed three electron-rich adsorption sites on <strong>Clo</strong> (N13, Cl16, and N32), which served as anchoring points for nanocage attachment. <strong>Clo</strong>/<strong>B<small>₁₂</small>N<small>₁₂</small></strong> configurations (<strong>A–C</strong>) and <strong>Clo</strong>/<strong>B<small>₁₂</small>P<small>₁₂</small></strong> complexes (<strong>D–F</strong>) were labelled as Sites 1–3. The findings reveal that the adsorption energies for <strong>Clo</strong> on both nanocages fall between −20 and −40 kcal mol<small>⁻¹</small> (<em>i.e.</em> −39.96 to −22.05 kcal mol<small>⁻¹</small>), indicating strong and stable chemisorption. These interactions are both spontaneous and exothermic, as supported by negative values of Δ<em>G</em><small>_ad</small> and Δ<em>H</em><small>_ad</small>. NBO analysis demonstrates greater charge transfer from <strong>Clo</strong> to <strong>B<small>₁₂</small>N<small>₁₂</small></strong> (up to 1.240<em>e</em>) compared to <strong>B<small>₁₂</small>P<small>₁₂</small></strong> (up to 0.589<em>e</em>). Both nanocages significantly reduce the HOMO–LUMO gap of the system (by 42.66% for <strong>B<small>₁₂</small>N<small>₁₂</small></strong> and 29.52% for <strong>B<small>₁₂</small>P<small>₁₂</small></strong>), which enhances conductivity and could facilitate drug detection. QTAIM analysis indicates that complexes <strong>A</strong>, <strong>C</strong>, <strong>D</strong> and <strong>F</strong> feature partially covalent interactions, while <strong>B</strong> and <strong>E</strong> are more ionic, suggesting a balance between strong binding and the potential for controlled release. Recovery time calculations further show that complexes <strong>B</strong> and <strong>E</strong> allow for faster drug release. Overall, these findings highlight <strong>B<small>₁₂</small>N<small>₁₂</small></strong> and <strong>B<small>₁₂</small>P<small>₁₂</small></strong> nanocages as promising nanocarriers for targeted clozapine delivery, combining stable binding with the potential for efficient and controlled drug release and, however, warranting experimental validation for addressing current challenges in schizophrenia therapy.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22661-22670"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02752g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536778","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":"Sustainable synthesis of Schiff base derivatives via an ionic liquid and a microwave-assisted approach: structural, biological, and computational evaluation†","authors":"Nilesh Bhusari, Abhay Bagul, Vipin Kumar Mishra, Aisha Tufail, Digambar Gaikwad and Amit Dubey","doi":"10.1039/D5RA02622A","DOIUrl":"https://doi.org/10.1039/D5RA02622A","url":null,"abstract":"<p >A sustainable and efficient microwave-assisted strategy was developed for the synthesis of novel 4-amino-pyrrolo [2,3-<em>d</em>]pyrimidine-based Schiff base derivatives (<strong>APR1a–d</strong>), utilizing the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (<strong>[HMIM][TFSI]</strong>) as both catalyst and solvent. This green protocol afforded high yields (82–94%) under mild conditions with excellent reusability of the ionic liquid. Structural confirmation was achieved <em>via</em> FT-IR, <small>¹</small>H and <small>¹³</small>C NMR, and mass spectrometry. The antimicrobial potential of the synthesized compounds was assessed against a panel of Gram-positive and Gram-negative bacteria, as well as pathogenic yeast strains. Among them, <strong>APR1d</strong> exhibited the most potent antibacterial activity (up to 28 mm inhibition against <em>B. subtilis</em>) and broad-spectrum antifungal efficacy (up to 19 mm inhibition against <em>C. albicans</em> and <em>S. cerevisiae</em>). Cytotoxicity analysis <em>via</em> brine shrimp lethality assay indicated low toxicity, with LC<small>₅₀</small> values of 3.50 × 10<small>⁻⁴</small> M (<strong>APR1b</strong>) and 8.50 × 10<small>⁻⁴</small> M (<strong>APR1c</strong>). Density Functional Theory (DFT) analysis revealed that <strong>APR1d</strong> possessed the smallest HOMO–LUMO gap (0.0679 eV) and highest electrophilicity index (0.4288 eV), supporting its high reactivity. Molecular electrostatic potential maps and global reactivity descriptors (<em>μ</em>, <em>η</em>, <em>S</em>, <em>ω</em>, <em>χ</em>) further elucidated the electronic distribution and interaction potential. Molecular docking and MM/PBSA analyses confirmed <strong>APR1d</strong>'s strong and stable binding to key microbial target proteins, surpassing standard drugs in binding affinity. These results underscore <strong>APR1d</strong> as a promising lead candidate with significant therapeutic potential, while highlighting the synergy of green chemistry, computational modeling, and biological validation in modern drug discovery.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22764-22788"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02622a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536764","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":"Reimagining drug nanocarriers: clinical realities and smarter strategies for targeted drug delivery.","authors":"Andrew George Baker, Ljiljana Fruk","doi":"10.1039/d5mh00927h","DOIUrl":"https://doi.org/10.1039/d5mh00927h","url":null,"abstract":"<p><p>Recent advances in nanomedicine have significantly improved the delivery of small molecule therapies and biologics for cancer treatment, gene therapy, and vaccines, leading to better patient outcomes and improved standard of care. Yet, despite the promise of targeted drug delivery, clinical trials of targeted nanoparticle-based systems have frequently underperformed. In this opinion piece, we explore the persistent obstacles facing nanomedicine, analyse the shortcomings of targeted strategies, and propose a path forward. We argue that progress will require a re-examination of nanoparticle pharmacokinetics, optimisation of dosing regimens, and solutions to antigen depletion. These steps are critical for realising the full potential of nanomedicine.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":12.2,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551465","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":"Ruthenium-catalysed isomerisation-methylenation of allyl alcohols with methanol: a one-pot synthesis of substituted pyridines.","authors":"Priyabrata Biswal, Sanu Siyad Pullarat, Shaikh Samser, Basava Punna Rao Aradhyula, Vadapalli Chandrasekhar, Krishnan Venkatasubbaiah","doi":"10.1039/d5ob00881f","DOIUrl":"https://doi.org/10.1039/d5ob00881f","url":null,"abstract":"<p><p>A simple bench-stable ruthenium complex facilitates the synthesis of tetra-substituted pyridines in one pot <i>via</i> isomerisation-methylenation of allyl alcohol using methanol as a C1 source. This methodology is applicable to a broad range of electronically diverse diaryl and monoaryl allyl alcohols, making it highly robust for synthesising substituted pyridines. Mechanistic investigations, including control experiments and isotope labelling studies, demonstrate the involvement of metal hydride species in the isomerisation-methylenation of allyl alcohol. Additionally, many of the tetra-substituted pyridines synthesised using this methodology exhibited good photophysical properties, illustrating its potential to generate interesting materials with applicability in organic electronics.</p>","PeriodicalId":96,"journal":{"name":"Organic & Biomolecular Chemistry","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551468","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":"Artificial neurons made of active matter memristors.","authors":"Jianli Liu, Marco G Mazza, Yunyun Li, Fabio Marchesoni, Sergey Savel'ev","doi":"10.1039/d5sm00402k","DOIUrl":"https://doi.org/10.1039/d5sm00402k","url":null,"abstract":"<p><p>In this study we propose a new class of artificial neurons and memristors made of active chiral particles. We formulate a single-particle model to simulate active chiral particle behavior in a two-terminal device, with resistance depending on the particle position. We create a dynamical phase map connecting particle trajectories and memristor electrical properties to applied voltage and particle's self-propulsion parameters. Analysis of spiking modes in artificial neurons, with and without noise, shows the memristor switches between high- and low-resistance states, exhibiting stable limit cycles in the position-voltage phase response.</p>","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551469","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":"Defect dynamics in dry active nematics by residue calculus for holomorphic functions of nematic director field.","authors":"Hiroki Miyazako, Hiroyuki Miyoshi, Takaaki Nara","doi":"10.1039/d5sm00201j","DOIUrl":"https://doi.org/10.1039/d5sm00201j","url":null,"abstract":"<p><p>This paper proposes a theory for modeling the dynamics of topological defects in dry active nematics. We introduce a holomorphic function for integral curves of the director field and show the density of the integral curves corresponds to that of active nematic liquid crystals such as confined spindle-shaped cells. Then, we derive equations of motion for defects by considering active stress defined from the integral curves. A mathematical analysis of the equations reveals that the dynamics of the defects can be explicitly expressed with the residues of holomorphic functions derived from the director field. We verify the proposed theory using existing work on the motion of a defect pair and demonstrate estimation of parameters for active stress by cell culture experiments.</p>","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551470","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":"Solvent-mediated crystallization and defect passivation mechanisms in ambient-air MAPbI3 films: a combined experimental and simulation study","authors":"Ichrak Touhami, Ouidad Beldjebli, Selma Rabhi, Yaacoub Ibrahim Bouderbala, Béchir Dridi Rezgui, Tarak Hidouri, Amal BaQais, Shima Sadaf, Mir Waqas Alam and Mongi Bouaïcha","doi":"10.1039/D5RA03835A","DOIUrl":"https://doi.org/10.1039/D5RA03835A","url":null,"abstract":"<p >Understanding solvent-induced crystallization and defect dynamics in hybrid perovskites is crucial for stable and high-efficiency solar cells. Here, we investigate the influence of DMF : DMSO solvent ratios on the nucleation, grain boundary passivation, and optoelectronic behaviors of MAPbI<small>₃</small> thin films prepared under ambient conditions. X-ray diffraction and photoluminescence analyses reveal that increasing DMSO content promotes PbI<small>₂</small> segregation, which passivates grain boundaries and modulates trap-assisted recombination. These structural and photophysical changes are correlated with carrier lifetimes using time-resolved photoluminescence measurements and the simulated device performance using SCAPS-1D. We find that a DMF : DMSO ratio of (6 : 4) enhances the interplay between crystalline order, the energy disorder (Urbach tail), and the charge transport. Our findings provide mechanistic insights into how solvent coordination controls defect landscapes and interface energetics in perovskite films, offering a framework for rational solvent design in ambient-stable photovoltaics.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22863-22874"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra03835a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144550814","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":"Integrated SA-CMC hydrogel formulation with the NAA hormone, ZnO nanoparticles, and potassium chloride: a sustainable approach to enhance flowering and crop yield in the short-term crop chili (Capsicum annuum)†","authors":"Loshini Rodrigo, Imalka Munaweera and Pamoda Thavish Perera","doi":"10.1039/D5RA03488D","DOIUrl":"https://doi.org/10.1039/D5RA03488D","url":null,"abstract":"<p >Rising food demand due to population growth and the low nutrient use efficiency (NUE) of conventional fertilizers necessitate environmentally friendly, effective agrochemical delivery systems. Hydrogels are innovative materials, and an integrated hydrogel formulation encapsulated with zinc oxide nanoparticles (ZnO NPs), potassium chloride and naphthalene acetic acid (NAA) was synthesized in this study to increase the flowering and crop yield of the short-term crop chili. ZnO NPs were synthesized <em>via</em> the co-precipitation method and characterized <em>via</em> XRD, SEM and FTIR techniques. The synthesized hydrogels were characterized using SEM and FTIR techniques. The swelling capacity of the hydrogels peaked at 202.04% on day 14, and they exhibited biodegradation by day 20, with a weight loss of 99.98%. Biodegradation findings were corroborated by optical microscopy pictures. Atomic absorption spectrometry was used to study the release of potassium and zinc nutrients from the hydrogels on days 1, 7, 14, and 21, suggesting the slow-release behavior of the hydrogels. UV-VIS spectrophotometry was used to study the NAA hormone, which revealed a higher encapsulation efficiency of 92.53% with a sustained, slow-release profile over a 21-day period. The exponential phase of the NAA-release profile matched well with the Higuchi model (<em>R</em><small>²</small> = 0.97). The parameters plant height, number of branches, flowers, pods and yield at first plucking were statistically analyzed using the analysis of variance (ANOVA), and significant differences between each sample were analyzed using Tukey pairwise comparison at a significance level of 0.05. Significant enhancements observed in flowering and yield were attributed to the synergistic effect of the encapsulated agrochemicals in the hydrogels. The ability to biodegrade and improve NUE positions this integrated hydrogel formulation as a sustainable alternative for modern agriculture.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22587-22604"},"PeriodicalIF":3.9,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra03488d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144524466","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":"Emergent multiferroicity in two-dimensional electron gas of complex oxides for FET-based artificial synaptic junctions.","authors":"Mohammad Karbalaei Akbari, Yanbin Cui, Christophe Detavernier, Serge Zhuiykov","doi":"10.1039/d5mh00937e","DOIUrl":"https://doi.org/10.1039/d5mh00937e","url":null,"abstract":"<p><p>Designing multifunctional nanoarchitectures that integrate distinct physical phenomena is paramount for next-generation electronics. Here, we report the emergence of a two-dimensional electron gas (2DEG) coexisting with robust multiferroicity at complex oxide heterointerfaces. Synthesized <i>via</i> atomic layer deposition (ALD), these ultrathin heterostructures comprise a ferroelectric Ti_0.6Sn_0.4O₂ layer coupled with ferromagnetic Cr-doped SnO₂. This unique integration engenders strong spin-charge-lattice interactions within the 2DEG, driven by the coupling between switchable ferroelectric domains and itinerant ferromagnetism. Piezoresponse force microscopy confirms tunable ferroelectric polarization, while magnetotransport measurements, including clear Shubnikov-de Haas oscillations, reveal high-mobility quantum transport within the 2DEG. Critically, the heterostructure exhibits dynamic capacitive-to-inductive transitions and current-induced polarization switching, characteristic of ferroelectric memristive behavior suitable for FET-based artificial synaptic junctions. Programmable pulse transient current responses demonstrate the potential for emulating synaptic plasticity. These findings unveil an all-oxide platform uniquely combining ferroelectricity, ferromagnetism, memristive switching, and quantum transport, paving the way for novel spin-orbitronic devices and energy-efficient neuromorphic computing architectures.</p>","PeriodicalId":87,"journal":{"name":"Materials Horizons","volume":" ","pages":""},"PeriodicalIF":12.2,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144537503","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":"Selenium and organic- and inorganic-Hg in stir-fried mushrooms.","authors":"Jerzy Falandysz, Yuanzhong Wang, Małgorzata Rutkowska, Anetta Hanć, Alwyn R Fernandes","doi":"10.1039/d5ay00794a","DOIUrl":"https://doi.org/10.1039/d5ay00794a","url":null,"abstract":"<p><p>Selenium (Se) and co-occurring total and organic mercury (THg and o-Hg) were investigated in wild edible mushroom species collected from Central Yunnan, Southwestern China. The regional terrain is known for being Se-deficient and consequential diseases such as Keshan and Kashin-Beck are endemic. \"Pseudo-porcini\" species, <i>Boletus bainiugan</i> and <i>Butyriboletus roseoflavus</i>, were Se-rich (means of 28 and 13 mg kg^-1 dry weight), while six other species contained tenfold lower concentrations. The two bolete species contained 4.1 and 2.8 mg kg^-1 dw of THg and 0.047 and 0.038 mg kg^-1 dw of o-Hg, respectively, with means of 0.22 and 0.01 mg kg^-1 dw in other species. Stir-frying enhanced analyte concentrations, favoring Se relative to Hg, in most species, particularly boletes. Health risk-benefit assessments of the stir-fried mushrooms using both the Se : Hg molar quotient and the Se health benefit value (HBVSe) showed strongly positive values for boletes and were favorable for other species except for <i>Scleroderma yunnanense</i>.</p>","PeriodicalId":64,"journal":{"name":"Analytical Methods","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551460","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}