The Royal Society of Chemistry最新文献

{"title":"Simulation, synthesis, and characterization of Ni–Co and its co-doping in ZnO for energy applications","authors":"Nguyen Cao Hien, Nguyen Hoc Thang, Tahir Mahmood, Agnieszka Pawlicka, Mamoona Anwar, Muhammad Munir, Abdul Ghafoor and Tran Le Anh Khoa","doi":"10.1039/D5RA02746B","DOIUrl":"https://doi.org/10.1039/D5RA02746B","url":null,"abstract":"<p >Pristine ZnO, ZnO doped with nickel (Ni), cobalt (Co), and their co-doped form (NiCo) nanoparticles were successfully synthesized <em>via</em> the sol–gel method to explore their potential for energy-related applications. The structural, morphological, and optical characteristics of the prepared samples were systematically characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), photoluminescence (PL), and UV-vis spectroscopy. The XRD analysis confirmed that all samples retained a hexagonal wurtzite structure, with minor peak shifts indicating successful incorporation of dopant ions into the ZnO lattice. The EDX spectra verified the presence of Zn, Ni, Co, and O elements, while FTIR spectra confirmed the characteristic functional groups and chemical bonds within the ZnO matrix. SEM imaging revealed that co-doping produced smaller, more uniform nanoparticles with increased surface roughness, beneficial for surface-related applications. Photoluminescence studies showed a red shift in emission from 371 nm (pure ZnO) to 379 nm (NiCo-ZnO) and a reduced optical bandgap from 3.34 eV to 3.27 eV, indicating enhanced defect states and improved charge carrier dynamics. UV-vis absorption spectra further revealed a bandgap of 3.35 eV for NiCo-ZnO at 370 nm, reflecting complex optical behavior due to co-doping. To optimize synthesis conditions, a fuzzy logic-based simulation was employed, providing predictive insights into bandgap, crystallite size, and optical properties. Notably, the simulation results closely matched the experimental data, validating the modeling approach. The co-doped ZnO samples demonstrated good reproducibility and optical stability over time, maintaining consistent optical absorption and emission characteristics after multiple testing cycles and storage under ambient conditions. These findings highlight that Ni and Co co-doping effectively tailors the optical and electronic properties of ZnO, making it a promising material for energy storage devices, photocatalytic applications, and sensing technologies. The enhanced defect states, increased surface area, and modified band structure collectively contribute to improved performance in real-world functional devices.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22730-22744"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02746b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536762","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":"Insights into anti-tuberculosis drug design on the scaffold of nitroimidazole derivatives using structure-based computer-aided approaches†","authors":"Wei Yang, Hui Zhao, Ziting Zhao, Shaojun Pei, Zheng Zhu, Zhen Huang, Yao Zhao, Shuihua Lu, Fangfang Wang and Yanlin Zhao","doi":"10.1039/D5RA01362C","DOIUrl":"https://doi.org/10.1039/D5RA01362C","url":null,"abstract":"<p >Deazaflavin-dependent nitroreductase (Ddn) is a crucial enzyme involved in mycolic acid biosynthesis, a vital component of the cell wall in <em>Mycobacterium tuberculosis</em> (MTB)—the bacterial pathogen responsible for tuberculosis. Over the past two decades, nitroimidazole oxazine scaffold (NOS) derivatives have been investigated as potential therapeutic agents targeting Ddn in MTB, with a focus on enhancing drug efficacy, minimizing toxicity, and combating drug resistance. In this study, we performed an extensive theoretical investigation combining three-dimensional quantitative structure–activity relationship (3D-QSAR) studies, all-atom molecular docking, and atomic-level molecular dynamics (MD) simulations. Additionally, we analyzed the binding free energies and their decomposed terms between inhibitors and Ddn to elucidate the structure–activity relationships (SARs) and mechanisms of a series of NOS derivatives developed for MTB inhibition. The CoMFA and CoMSIA models demonstrated strong performance, with cross-validation coefficients (<em>R</em><small>_cv</small><small>²</small>) of 0.591 and 0.629, respectively, and prediction coefficients (<em>R</em><small>_pred</small><small>²</small>) of 0.7698 and 0.6848 for CoMFA and CoMSIA, respectively. These models effectively predicted the minimum inhibitory concentration (MIC) values of the compounds against MTB based on the NOS scaffold. Molecular docking followed by MD simulations was employed to validate the binding modes of these derivatives at the active site of Ddn, providing detailed insights into their interaction patterns. Notably, our analysis revealed that residues Tyr65, Ser78, Tyr130, Tyr133, and Tyr136 played critical roles in determining the potency of the compounds by contributing significantly to their binding energies. These findings provide valuable guidance for the rational design of novel NOS inhibitors with enhanced potential as effective anti-tuberculosis agents.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22745-22763"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01362c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536763","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":"Comparative pharmacological studies on novel green-synthesized nano-zero-valent aluminum†","authors":"Fady Sayed Youssef, Magdi E. A. Zaki, Nadeen Nasser, Sami A. Al-Hussain, Gehad G. Mohamed and Omar A. Fouad","doi":"10.1039/D5RA03179F","DOIUrl":"https://doi.org/10.1039/D5RA03179F","url":null,"abstract":"<p >This study aimed to synthesize nano-zero-valent aluminum (NZVAl) for its significant reactivity and reducing properties <em>via</em> a green synthesis method, which offers numerous advantages. Green-synthesized nano-zero-valent aluminum (GT-NZVAl) was synthesized at concentrations of 40 and 100 g L<small>⁻¹</small> and subsequently characterized using various techniques. The development of carbon and oxide outer layers in GT-NZVAl accounted for the material's exceptional stability, along with its economic and safety advantages. Subsequently, GT-NZVAl (40) and GT-NZVAl (100) were evaluated using the DPPH radical scavenging method to determine their antioxidant efficacy. HPLC and <em>in vitro</em> studies on their antioxidant activity (DPPH method), anti-inflammatory effects (membrane stabilization of COX-1 and COX-2), antimicrobial activity against <em>H. pylori</em> (MIC and MBC), and <em>in vivo</em> anti-inflammatory activity were conducted, which encompassed the assessment of various parameters (CRP, TNFα, and IL-6 levels). The findings of these analyses demonstrated that GT-NZVAl displayed notable anti-inflammatory efficacy, comparable to that of the standard indomethacin. The efficacy of the anti-inflammatory activity of GT-NZVAl at the two concentrations against COX-1 and COX-2 exhibited dose-dependent increase. <em>In vivo</em> anti-inflammatory study results indicated the potential anti-inflammatory effects of the newly developed nanoparticle formulation. GT-NZVAl (100) exhibited antioxidant activity comparable to that of GT-NZVAl (40) and the standard ascorbic acid. The percentage antioxidant activity increased in a dose-dependent manner across all the tested concentrations. The cytotoxicity of GT-NZVAl (40) and GT-NZVAl (100) on the normal human diploid cell line WI-38, as assessed <em>via</em> the MTT assay, yielded IC<small>₅₀</small> values of 302.96 μg ml<small>⁻¹</small> and 382.99 μg ml<small>⁻¹</small>, respectively.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22807-22823"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra03179f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536779","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":"Low-data machine learning models for predicting thermodynamic properties of solid-solid phase transformations in plastic crystals.","authors":"Tzu-Hsuan Chao, Alexander Foncerrada, Patrick J Shamberger, Daniel P Tabor","doi":"10.1039/d5sm00353a","DOIUrl":"https://doi.org/10.1039/d5sm00353a","url":null,"abstract":"<p><p>Plastic crystals, many of which are globular small molecules that exhibit transitions between rotationally ordered and rotationally disordered states, represent an important subclass of colossal barocaloric effect materials. The known set of plastic crystals is notably sparse, which presents a challenge to developing predictive thermodynamic models to describe new molecular structures. To predict the transformation entropy of plastic crystals, we developed a comprehensive database of tetrahedral plastic crystal molecules (neopentane analogs) and used several types of features, including chemical functional groups, molecular symmetry, DFT-calculated vibrational entropy, and energy decomposition analysis to train a machine learning model. To select the most relevant features, we used a correlation matrix to screen out highly correlated features and ran sure independence screening and sparsifying operator (SISSO) regression on the remaining features. The SISSO regression samples over combinatorial spaces, including operations and features, to find the relationship between material properties. Using a dataset of 49 plastic crystals and 37 non-plastic crystals based on a common tetrahedral geometry, we have demonstrated the effectiveness of this strategy. Furthermore, we applied this strategy to develop a regression model to predict transition entropy and enthalpy. The top 100 models from the operation space showed that the overall distribution of performance became narrower, sacrificing the top-performing model but avoiding the worst models. Using this approach, we identified the top-performing descriptors to further clarify the underlying mechanisms of the plastic crystal transformation.</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":"144551471","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":"Comparative study of monoclinic and cubic WO3 nanoplates on NO2 gas-sensing properties†","authors":"Dang Trung Do, Do Y Nhi Nguyen, Thi Anh Pham, Cong Tu Nguyen and Van Hieu Nguyen","doi":"10.1039/D5RA01820J","DOIUrl":"https://doi.org/10.1039/D5RA01820J","url":null,"abstract":"<p >Monoclinic and cubic WO<small>₃</small> nanoplates were controllably prepared from orthorhombic WO<small>₃</small>·H<small>₂</small>O (o-WO<small>₃</small>·H<small>₂</small>O) nanoplates <em>via</em> a facile calcination method at 200 °C for 2 hours in ambient air using tubular and muffle furnaces, respectively. The o-WO<small>₃</small>·H<small>₂</small>O nanoplates were previously prepared from Na<small>₂</small>WO<small>₄</small>·2H<small>₂</small>O <em>via</em> an acid precipitation method at room temperature. Calcination stimulated the dehydration and phase transformation from hydrated WO<small>₃</small>·H<small>₂</small>O nanoplates to WO<small>₃</small> nanoplates, and different crystal structures were observed under different air environments. In an open-air environment (tubular furnace), a stable monoclinic WO<small>₃</small> (m-WO<small>₃</small>) phase was obtained, while in a closed-air environment (muffle furnace), a high-entropy cubic WO<small>₃</small> (c-WO<small>₃</small>) phase was obtained. The difference in the phase transformation was confirmed using various physicochemical analyses, such as X-ray diffraction, field emission scanning electron microscopy, Brunauer–Emmett–Teller measurement, diffuse reflectance spectroscopy, and Raman scattering spectroscopy. Both m-WO<small>₃</small> and c-WO<small>₃</small> exhibited excellent NO<small>₂</small> gas-sensing performance, with ultra-high sensitivity, exceptional selectivity, and ultra-low theoretical limit of detection, at a mild optimal-working temperature of 150 °C. In particular, chemiresistive sensors based on m-WO<small>₃</small> and c-WO<small>₃</small> nanomaterials exhibited responses of 1322 and 780 to 2.5 ppm NO<small>₂</small> and theoretical limits of detection of 0.10 and 0.05 ppb to NO<small>₂</small> at 150 °C, respectively. These results imply that the phase transformation of WO<small>₃</small> nanostructures or even phase junctions could be achieved <em>via</em> a facile calcination process in different controlled environments (in closed or open ambient air) for various designed applications such as gas sensors.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22930-22940"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra01820j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144550817","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":"Understanding the role of a specific microenvironment in personal exposure to semi-volatile organic compounds using silicone wristbands.","authors":"Zülfikar Akmermer, Hale Demirtepe","doi":"10.1039/d5em00206k","DOIUrl":"https://doi.org/10.1039/d5em00206k","url":null,"abstract":"<p><p>Assessment of personal exposure to semi-volatile organic compounds was facilitated using silicone wristbands (SWBs), an easy-to-use sampler that reflects total inhalation and dermal exposure from all the microenvironments and the activities in which the user was involved. Hence, SWBs help understand exposure from various routes, activities, and microenvironments. Offices are critical microenvironments where workers spend one-third of their daily time on weekdays; hence exposure from offices should be more extensively studied. This study aimed to investigate the personal exposure of university personnel and elaborate on the contribution of the exposure due to the office air to their overall exposure using SWBs. One SWB was worn by the participant, and another was hung in their office. After seven days of sampling on the wrist, exposure to polycyclic aromatic hydrocarbons (PAHs) was found to be related to combustion activities at home or from open fire, whereas exposure to organophosphate esters and phthalates was suggested to originate from building materials, such as flooring materials and paints, and consumer products, <i>e.g.</i> mattresses and furniture. PAHs in the participants' offices were influenced by the transport of outdoor air and phthalates from the ceiling material. Then, we estimated the equivalent air concentrations using the SWBs sampled from the offices and previously developed sampling rates and partition coefficients. The estimated office air exposure contributions to total inhalation and dermal exposure were 83%, 51%, and 39% for fluorene, tri(<i>n</i>-butyl) phosphate, and tris(2-chloro isopropyl) phosphate, respectively. These findings were consistent with the statistical analysis of personal data. To conclude, this study highlighted the importance of specific microenvironments in our exposure to particular SVOCs, offering strategies for indoor air quality management and human health risk assessment.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Conjugated nanofibrous organic cathodes with high-density carbonyl/imine redox sites for superior NH₄⁺/H⁺ co-storage.","authors":"Yujia Fu, Yehui Zhang, Qi Huang, Pingxuan Liu, Yaokang Lv, Ziyang Song, Lihua Gan, Mingxian Liu","doi":"10.1039/d5mh00859j","DOIUrl":"https://doi.org/10.1039/d5mh00859j","url":null,"abstract":"<p><p>NH₄⁺/H⁺ ions with small hydration sizes, light weight and rapid (de)coordination dynamics have emerged as promising charge carriers for advanced aqueous zinc-organic batteries (ZOBs). However, the limited-density redox sites and high redox barrier of NH₄⁺/H⁺ migration in organics pose significant challenges for advancing ZOBs. Herein, conjugated nanofibrous organic (CFO) cathodes with high-density carbonyl/imine redox sites are designed for superior non-metallic ion co-storage through π-π stacking interactions between benzene-1,3,5-tricarbaldehyde and 2,6-diaminoanthraquinone nanofibrous polymer molecular chains. The interconnected planar nanofibrous skeletons of CFO deliver consecutive electron delocalization pathways and ultralow reaction energy barriers that selectively couple with NH₄⁺/H⁺ ions (0.15 <i>vs.</i> 0.37 eV of Zn²⁺ ions), overcoming the sluggish reaction kinetics of rigid Zn²⁺. Consequently, the high-density carbonyl/imine redox sites coupled with high-kinetics NH₄⁺/H⁺ ions endow CFO cathodes with high capacity (385 mAh g^-1 at 1 A g^-1) and a high rate (212 mAh g^-1 at 100 A g^-1), while the robust conjugated network structures effectively suppress the dissolution of CFO cathodes to achieve a durable lifespan (50 000 cycles). This study highlights the importance of constructing conjugated organics with high-density redox sites to enhance effective non-metallic ion storage.</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":"144551464","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":"Detection of lamivudine using liquid-surface-enhanced Raman spectroscopy†","authors":"Lebogang Thobakgale, Lungile Nomcebo Thwala and Patience Mthunzi-Kufa","doi":"10.1039/D5RA02614H","DOIUrl":"https://doi.org/10.1039/D5RA02614H","url":null,"abstract":"<p >Antiretroviral medications such as lamivudine (LAM) are central to the treatment of HIV/AIDS. Because of the rise in the substandard production of these pharmaceuticals, new methods of quality control are required. In this study, the use of silver nanoparticles (AgNPs) for the detection and quantification of LAM at low concentrations was explored using a new method known as liquid-surface enhanced Raman spectroscopy (liquid-SERS). AgNPs (20–80% v/v) were prepared by chemical reduction and subsequently characterized by assessing their size, shape, absorbance, and molecular properties. A series of LAM samples (0–80 μg ml<small>⁻¹</small>) were then spiked with AgNPs and evaluated using liquid-SERS. Subsequently, a partial least-square analysis was conducted to determine the linearity (<em>R</em><small>²</small>), sensitivity, limit of detection (LOD) and quantification (LOQ) of selected peak ratios. The results show an improved sensitivity for the 783 cm<small>⁻¹</small> band of the drug when coupled with the 945 cm<small>⁻¹</small> band of the citrate stabilizer, which is likely facilitated by intermolecular forces such hydrogen bonding dipole–dipole forces between the functional groups. Secondly, the <em>R</em><small>²</small> ranged between 0.96–0.98, while the LOD and LOQ reached 1.12 to 10.49 and 3.39 to 31.77 μg ml<small>⁻¹</small> respectively. These values were found to be comparative to results reported using common techniques such as UV-vis spectroscopy and high-performance liquid chromatography. As such, it was concluded that further investigation into drug/AgNPs and liquid-SERS could provide new methods of quality control for pharmaceutical products at low concentrations, through a rapid, complementary and cost-effective photonics approach.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 28","pages":" 22789-22798"},"PeriodicalIF":3.9,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02614h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536765","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 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}