Frontiers in Chemistry最新文献

{"title":"Recent progress and perspectives of advanced Ni-based cathodes for aqueous alkaline Zn batteries.","authors":"Yanfen Ma, Xin Song, Wenjing Hu, Jiawei Xiong, Pan Chu, Yanchen Fan, Biao Zhang, Hongyu Zhou, Chenguang Liu, Yi Zhao","doi":"10.3389/fchem.2024.1483867","DOIUrl":"10.3389/fchem.2024.1483867","url":null,"abstract":"<p><p>Rechargeable aqueous alkaline Zn-Ni batteries (AZNBs) are considered a potential contender for energy storage fields and portable devices due to their inherent safety, high output voltage, high theoretical capacity and environmental friendliness. Despite the facilitated development of AZNBs by many investigations, its practical application is still restricted by inadequate energy density, sluggish kinetics, and poor stability. Therefore, Ni-based cathodes with boosted redox chemistry and enhanced structural integrity is essential for the high-performance AZNBs. Herein, this review focus on critical bottlenecks and effective design strategies of the representative Ni-based cathode materials. Specifically, nanostructured optimization, defect engineering, ion doping, heterostructure regulation and ligand engineering have been employed from the fundamental aspects for high-energy and long-lifespan Ni-based cathodes. Finally, further exploration in failure mechanism, binder-free battery configurations, practical application scenarios, as well as battery recycling are considered as valuable directions for the future development of advanced AZNBs.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1483867"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11628261/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142806682","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":"Hydrophobic association supramolecular gel suitable for oil and gas drilling in fractured formation.","authors":"Yongquan Han, Zhixue Yu, Zijun Guan, Rui Ma, Yuzhou Hu","doi":"10.3389/fchem.2024.1468766","DOIUrl":"https://doi.org/10.3389/fchem.2024.1468766","url":null,"abstract":"<p><p>Supramolecular gel can be used to seal fractures and pores in the formation during oil and gas drilling and production. In this study, a supramolecular gel plugging agent based on hydrophobic association was prepared by free radical polymerization of acrylamide, octadecyl methacrylate, sodium dodecyl sulfate and other monomers by micellar copolymerization. The forming time, rheology, swelling, mechanical properties and plugging properties of supramolecular gels were studied. The experimental results show that the formation time of supramolecular gel plugging agent is controllable, and it has excellent viscoelastic recovery ability in a certain range of shear strain and scanning frequency. When the compression amount is close to 88.3%, the compressive stress reaches 3.82 MPa. Meanwhile, the swelling performance of supramolecular gel was good, and the equilibrium swelling degree reached 22.1% after 188 min swelling in 15% NaCl brine solution. In 1% NaCl solution, the equilibrium swelling degree of supramolecular gel reached 32.5%. In addition, supramolecular gel has strong formation bonding ability, good plugging performance, plugging rate is greater than 95%, can effectively reduce the leakage and improve the plugging effect of low permeability layer. It is of reference and guiding significance for the long-term plugging of heterogeneous and malignant leakage formations.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1468766"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11628254/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142806680","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":"Interference of metal ions on the bioluminescent signal of firefly, Renilla, and NanoLuc luciferases in high-throughput screening assays.","authors":"Francesca Canyelles I Font, Krzysztof Żukowski, Masroor A Khan, Dorota Kwiatek, Jacek L Kolanowski","doi":"10.3389/fchem.2024.1436389","DOIUrl":"10.3389/fchem.2024.1436389","url":null,"abstract":"<p><p>Bioluminescent high-throughput screening (HTS) assays, based largely on the activity of firefly (FLuc), Renilla (RLuc), and/or NanoLuc (NLuc) luciferases, are widely utilised in research and drug discovery. In this study, we quantify the luciferase-based real-life HTS assay interference from biologically and environmentally relevant metal ions ubiquitously present in buffers, environmental and biological matrices, and as contaminants in plastics and compound libraries. We also provide insights into the cross-effects of metal ions and other key experimental and biological reagents (e.g., buffer types, EDTA, and glutathione) to inform HTS assay design, validation, and data interpretation. A total of 21 ions were screened in three robust HTS assays (\"SC\" assays) based on the luminescence of FLuc, RLuc, and NLuc luciferases. Three newly optimised HEPES buffer variants (\"H\" assays) were developed for direct luciferase comparison. Interference in bioluminescent signal generation was quantified by calculating the IC₅₀ values from concentration-dependent experiments for selected highly active and relevant metal ions. Metal ion inhibition mechanisms were probed by variations in specific reagents, EDTA, GSH, and the sequence of addition and buffer composition. In this study, we revealed a significant impact of metal ions' salts on luciferase-mediated bioluminescence, even at biologically and environmentally relevant concentrations. The extent of signal interference largely aligned with the Irving-Williams series of metal ion-ligand affinities (Cu > Zn > Fe > Mn > Ca > Mg), supporting previous reports on metal ion-dependent FLuc inhibition. However, the absolute magnitude and relative extent of signal reduction by metal ions' salts differed between SC and H assays and between luciferases, suggesting a complex network of metal ions' interactions with enzymes, substrates, reactants, and buffer elements. The diversity of the tested conditions and variability of responses provided insights into potential interference mechanisms and synergies that may exacerbate or alleviate interference. The beneficial influence of EDTA and the impact of glutathione, present natively in cells, on bioluminescence readout were pinpointed. Given the ubiquity of metal ions in analysed samples, the causative role in false-positive generation in drug discovery, and the wide breadth of luciferase-based assays used in screening, awareness and quantification of metal influence are crucial for developing assay validation protocols and ensuring reliable screening data, ultimately increasing the critical robustness of bioluminescence-based HTS assays.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1436389"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11628255/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142806681","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":"Viability and functional impact of probiotic and starter cultures in salami-type fermented meat products.","authors":"Emma Mani-López, Ricardo H Hernández-Figueroa, Aurelio López-Malo, Jocksan I Morales-Camacho","doi":"10.3389/fchem.2024.1507370","DOIUrl":"10.3389/fchem.2024.1507370","url":null,"abstract":"<p><p>Salami, a well-known fermented meat product, is made from selected ground meat mixed with curing agents and spices. This work aimed to determine the viability of <i>Lactiplantibacillus plantarum</i> (as a starter), <i>Lactobacillus acidophilus</i> (probiotic microorganism), and their mixture during the fermentation and ripening of a salami-type product, evaluate the microbiological and physicochemical changes and assess the sensory acceptability of the final product. <i>L. acidophilus</i> has not been sufficiently explored as a probiotic in fermented meats, especially in terms of its effects on fermentation and sensory qualities. Salami-type products were formulated and fermented for 48 h at 32°C, and then ripening took place at 8°C for 13 days. pH, titratable acidity, <i>Lactobacillus</i> counts, and contaminating microbiota were analyzed during the process. Sensory evaluation was analyzed in the final products. The salami-type formulation served as an effective medium for growing microorganisms, with the populations of starter and probiotic cultures exceeding 10⁸ CFU/g after fermentation and ripening for 15 days. The pH of the end products was ∼5.1, titratable acidity ∼2.5%, and aw ∼0.83. During fermentation and ripening, a significant reduction in total mesophilic aerobic bacteria (>7 logs), coliforms, and <i>Staphylococcus aureus</i> (>8-fold reductions) were observed. The sensory evaluation results indicate that the product's attributes are not influenced by the type of bacteria used, as no significant difference was found (<i>p</i> > 0.05). The results show that <i>L. acidophilus</i>, <i>Lactiplantibacillus plantarum</i>, or their mixture can be used as a starter culture in fermented meat products. Using <i>L. acidophilus</i>, whether alone or in combination, is a viable option that preserves the characteristics of the fermented product and may enhance the benefits of probiotic consumption.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1507370"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11632533/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142812452","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":"Computational modeling of cyclotides as antimicrobial agents against <i>Neisseria gonorrhoeae</i> PorB porin protein: integration of docking, immune, and molecular dynamics simulations.","authors":"Muzamal Hussain, Nazia Kanwal, Alishba Jahangir, Nouman Ali, Nimra Hanif, Obaid Ullah","doi":"10.3389/fchem.2024.1493165","DOIUrl":"10.3389/fchem.2024.1493165","url":null,"abstract":"<p><strong>Background: </strong><i>Neisseria gonorrhoeae</i> is the bacterium responsible for gonorrhoea, one of the most common sexually transmitted infections (STIs) globally. In 2020, the World Health Organization (WHO) estimated 82.4 million new cases of <i>Neisseria gonorrhoeae</i> infections. Current treatments rely on antibiotics, but the emergence of multi drug resistance (MDR) strains poses a significant threat to public health. This research aims to use computational modeling of cyclotides as antimicrobial agents targeting the <i>Neisseria gonorrhoeae</i> PorB Porin protein to inhibit its pathogenicity.</p><p><strong>Methodology: </strong>The PorB Porin protein was retrieved from the Protein Data Bank (PDB ID: 4AUI), cleaned, and visualized using Discovery Visual Studio. Physicochemical properties were predicted using ProtParam. Cyclotides were obtained from the CyBase database, with 3D models generated and refined via the Swiss Model for docking studies. HDOCK was used for molecular docking. Toxicity and allergenicity predictions were performed with ToxinPred and AlgPred. A heatmap of the peptide was created using Protein-Sol. Molecular dynamics (MD) simulations were conducted for 100,000 picoseconds using Desmond from Schrödinger LLC, while binding energy was analyzed using MMGBSA. Immune response simulations were done with C-ImmSim 10.1, and peptide simulation in water was performed via WebGro.</p><p><strong>Results: </strong>The protein's GRAVY value is -0.539, indicating moderate hydrophilicity, and its isoelectric point is 9.14, suggesting a fundamental nature. Globa D had the highest docking score (-270.04 kcal/mol) and was deemed non-toxic and non-allergenic. MD simulations showed stable protein-ligand interactions, and MMGBSA revealed a low binding energy of -36.737 kcal/mol. Immune simulations indicated an effective immune response and peptide simulations demonstrated Globa D's stability in water, making it a potential candidate for pharmaceutical applications.</p><p><strong>Conclusion: </strong>Globa D proved the best drug candidate against <i>Neisseria gonorrhoeae</i> by inhibiting PorB Porin protein chain A. Further <i>in vitro</i> and <i>in vivo</i> studies are recommended to validate these findings and explore clinical applications.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1493165"},"PeriodicalIF":3.8,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11628957/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142806679","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":"Screening, optimization, and ADMET evaluation of HCJ007 for pancreatic cancer treatment through active learning and dynamics simulation.","authors":"YunYun Xu, Qiang Wang, GaoQiang Xu, YouJian Xu, YiPing Mou","doi":"10.3389/fchem.2024.1482758","DOIUrl":"10.3389/fchem.2024.1482758","url":null,"abstract":"<p><p>In this study, we leveraged a sophisticated active learning model to enhance virtual screening for SQLE inhibitors. The model's improved predictive accuracy identified compounds with significant advantages in binding affinity and thermodynamic stability. Detailed analyses, including molecular dynamics simulations and ADMET profiling, were conducted, particularly focusing on compounds CMNPD11566 and its derivative HCJ007. CMNPD11566 showed stable interactions with SQLE, while HCJ007 exhibited improved binding stability and more frequent interactions with key residues, indicating enhanced dynamic adaptability and overall binding effectiveness. ADMET data comparison highlighted HCJ007s superior profile in terms of lower toxicity and better drug-likeness. Our findings suggest HCJ007 as a promising candidate for SQLE inhibition, with significant improvements over CMNPD11566 in various pharmacokinetic and safety parameters. The study underscores the efficacy of computational models in drug discovery and the importance of comprehensive preclinical evaluations.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1482758"},"PeriodicalIF":3.8,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11626003/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142800053","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":"Synthesis, characterization and irritant effects of nonivamide irritant riot control agent based on ionic liquids.","authors":"Weiting Ma, Hongying Wang, Zhenxiong Wang, Dong Chen, Ling Yuan, Liang Qin, Zongshu Mei","doi":"10.3389/fchem.2024.1508396","DOIUrl":"10.3389/fchem.2024.1508396","url":null,"abstract":"<p><p>Active Pharmaceutical Ingredients-Ionic liquids (API-ILs) can increase drug solubility and bioavailability of solid drugs without changing the structure of drug molecules. In the present work, nonivamide (pelargonic acid vanillylamide, PAVA) was used as the active drug and choline (Ch) and citric acid (CA) were selected as the ions to prepare PAVA-based ionic liquid ([Ch][PAVA] and [PAVA]₃ [CA]), respectively. The characterization and physical properties of [Ch][PAVA] and [PAVA]₃ [CA], such as FT-IR spectra, 1H NMR spectra, thermal stability and hydrophilicity, were investigated. And the irritant effects of the PAVA-based ionic liquids were measured by the animal irritation experiment. [Ch][PAVA] has higher decomposition temperatures, better hydrophilicity and comparable irritant effects. The results show that the PAVA-based ILs synthesized in this study may potentially serve as a promising novel riot control agent.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1508396"},"PeriodicalIF":3.8,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11626000/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142800079","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 antibacterial 3-aryl-2<i>H</i>-benzo[b,1,4]oxazin-2-ones via S_NAr Csp²-Csp² coupling.","authors":"Fatemeh Salehzadeh, Maryam Esmkhani, Milad Noori, Shahrzad Javanshir, Aida Iraji, Mohammad Mahdavi","doi":"10.3389/fchem.2024.1472342","DOIUrl":"10.3389/fchem.2024.1472342","url":null,"abstract":"<p><strong>Introduction: </strong>The increasing prevalence of antibiotic-resistant pathogens necessitates the urgent development of new antibacterial agents. Concurrently, synthetic chemistry is moving towards more sustainable practices that minimize environmental impact. This study aims to synthesize 3-aryl-2<i>H</i>-benzo[b][1,4]oxazin-2-one derivatives, including the natural product cephalandole A, using a sustainable approach that avoids metal catalysts.</p><p><strong>Methods: </strong>We employed nucleophilic aromatic substitution (SNAr) under microwave-assisted conditions to facilitate the synthesis of the targeted compounds. This metal-free carbon-carbon coupling reaction was optimized for efficiency, yielding good results with reduced reaction times. The synthesized derivatives were then subjected to an <i>in silico</i> molecular docking study to predict their antibacterial potential against key bacterial targets, focusing on the binding affinity and interaction profiles.</p><p><strong>Results: </strong>The microwave-assisted SNAr method provided good yields of 55% to 82% and significantly reduced reaction times ranging from 7 to 12 minutes, simplifying the overall workup process. Among the synthesized compounds, 3-(<i>1H</i>-indol-3-yl)-6-methyl-2H-benzo[b][1,4]oxazin-2-one (<b>6b</b>) emerged as a promising candidate, demonstrating favorable binding interactions in the molecular docking studies.</p><p><strong>Discussion: </strong>The integration of sustainable synthetic methodologies with in silico screening offers a novel and effective strategy for drug discovery. Our findings highlight the potential of the synthesized compounds as antibacterial agents and emphasize the importance of adopting eco-friendly approaches in pharmaceutical chemistry. This research contributes to the global effort to combat antibiotic resistance by providing new compounds for further biological evaluation.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1472342"},"PeriodicalIF":3.8,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11625556/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142800011","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":"Editorial: Functional nanogels and multicomponent supramolecular systems.","authors":"Bruno Pedras, Eduardo R Triboni","doi":"10.3389/fchem.2024.1526301","DOIUrl":"https://doi.org/10.3389/fchem.2024.1526301","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1526301"},"PeriodicalIF":3.8,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11624503/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142800048","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":"Editorial: Antibacterial effects and mode of action of new active substances against drug resistant pathogenic bacteria.","authors":"Abderrahmen Merghni","doi":"10.3389/fchem.2024.1526451","DOIUrl":"https://doi.org/10.3389/fchem.2024.1526451","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"12 ","pages":"1526451"},"PeriodicalIF":3.8,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11620895/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142800035","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}