Frontiers in Chemistry最新文献

{"title":"Metal ions in biomedically relevant macromolecular structures.","authors":"Karolina A Majorek, Michal Gucwa, Krzysztof Murzyn, Wladek Minor","doi":"10.3389/fchem.2024.1426211","DOIUrl":"10.3389/fchem.2024.1426211","url":null,"abstract":"<p><p>Understanding the functions of metal ions in biological systems is crucial for many aspects of research, including deciphering their roles in diseases and potential therapeutic use. Structural information about the molecular or atomic details of these interactions, generated by methods like X-ray crystallography, cryo-electron microscopy, or nucleic magnetic resonance, frequently provides details that no other method can. As with any experimental method, they have inherent limitations that sometimes lead to an erroneous interpretation. This manuscript highlights different aspects of structural data available for metal-protein complexes. We examine the quality of modeling metal ion binding sites across different structure determination methods, where different kinds of errors stem from, and how they can impact correct interpretations and conclusions.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11378719/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142153532","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":"Zero-waste multistage utilization of dandelion root.","authors":"Yongwei Fang, Aimin He, Weihua Chen, Xiaohui Jia, Mingqin Zhao, Miao Lai, Hong Zhang","doi":"10.3389/fchem.2024.1457813","DOIUrl":"10.3389/fchem.2024.1457813","url":null,"abstract":"<p><strong>Introduction: </strong>In the fragrance and perfume industry, the controlled release of fragrances are crucial factors that contribute to consumer appeal and product quality enhancement. In this study, various aromatic active substances were extracted from dandelion root (DR), which was subsequently calcined to produce high-performance porous biochar material.</p><p><strong>Methods: </strong>The dandelion root biochar (DRB) material was identified as promising adsorbents for the controlled release of fragrances. Furfuryl alcohol was chosen as the model fragrance for inclusion and controlled release studies.</p><p><strong>Results and discussion: </strong>The DRB exhibited a substantial specific surface area of 991.89 m²/g, facilitating efficient storage and controlled release capabilities. Additionally, the DRB's high stability and porous nature facilitated rapid collection and efficient recyclability. This research significantly contributes to the development of a sustainable, zero-waste multistage utilization strategy for dandelion roots, indicating a potential applications in the food flavoring industry and environmental conservations.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11377288/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142153534","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":"Retraction: Aqueous room temperature mono-dehydration of sugar alcohols using functionalized yttrium oxide nanocatalysts.","authors":"","doi":"10.3389/fchem.2024.1481134","DOIUrl":"https://doi.org/10.3389/fchem.2024.1481134","url":null,"abstract":"<p><p>[This retracts the article DOI: 10.3389/fchem.2020.00532.].</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11375506/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142139730","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":"Development and validation of a novel high-performance liquid chromatography (HPLC) method for the detection of related substances of pralsetinib, a new anti-lung cancer drug.","authors":"Yonghong Zhu, Jisu Qin, Wenyi Wu, Liangliang Cai","doi":"10.3389/fchem.2024.1450692","DOIUrl":"10.3389/fchem.2024.1450692","url":null,"abstract":"<p><strong>Background: </strong>Pralsetinib, a targeted inhibitor of the RET enzyme, plays a critical role in the treatment of adult patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) characterized by RET gene fusion mutations following platinum-based chemotherapy. Nevertheless, impurities resulting from the manufacturing and degradation of pralsetinib have the potential to impact its therapeutic effectiveness and safety profile.</p><p><strong>Methods: </strong>To address this issue, a liquid chromatography method was developed and validated for the specific identification of pralsetinib and its related impurities. The separation of pralsetinib and its related impurities was achieved via a Waters X Bridge C₁₈ column with dimensions of 4.6 mm × 250 mm and a particle size of 5 μm. Mobile phase A was composed of 20 mmol/L potassium dihydrogen phosphate (KH₂PO4) and acetonitrile (ACN) at a volume ratio of 19:1, while mobile phase B consisted solely of ACN, utilizing a gradient elution technique. Detection was performed at a wavelength of 260 nm, with an injection volume of 10 μL and a flow rate of 1.0 mL/min.</p><p><strong>Results: </strong>The chromatographic method established in this study was validated according to the ICH Q2 (R1) guidelines. The method demonstrated excellent linearity over a specific concentration range (imp-A: 0.035-10.21 μg/mL; imp-B: 0.09-10.16 μg/mL; imp-C: 0.15-10.19 μg/mL; pralsetinib: 0.04-10.32 μg/mL). Additionally, the method possesses high sensitivity, with detection limits for impurities A, B, C, and pralsetinib of 0.01, 0.03, 0.015, and 0.013 μg/mL, respectively, and quantification limits of 0.035, 0.09, 0.05, and 0.04 μg/mL, respectively. In terms of specificity, stability, repeatability, accuracy, and robustness, the method met the validation acceptance criteria. Overall, the chromatographic technique established in this study can effectively separate pralsetinib and its impurities, providing reliable assurance for the accurate detection and quantification of impurities.</p><p><strong>Conclusion: </strong>The chromatographic method developed in this study can be utilized for the detection of pralsetinib and its impurities, offering a crucial reference for research on the quality of pralsetinib.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11371568/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142132297","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":"Thermal inkjet makes label-free single-cell proteomics accessible and easy.","authors":"Stanislau Stanisheuski, Arpa Ebrahimi, Kavi Aashish Vaidya, Hyo Sang Jang, Liping Yang, Alex Jordan Eddins, Carrie Marean-Reardon, Maria Clara Franco, Claudia Susanne Maier","doi":"10.3389/fchem.2024.1428547","DOIUrl":"10.3389/fchem.2024.1428547","url":null,"abstract":"<p><p>In this study, we adapted an HP D100 Single Cell Dispenser - a novel low-cost thermal inkjet (TIJ) platform with impedance-based single cell detection - for dispensing of individual cells and one-pot sample preparation. We repeatedly achieved label-free identification of up to 1,300 proteins from a single cell in a single run using an Orbitrap Fusion Lumos Mass Spectrometer coupled to either an Acquity UPLC M-class system or a Vanquish Neo UHPLC system. The developed sample processing workflow is highly reproducible, robust, and applicable to standardized 384- and 1536-well microplates, as well as glass LC vials. We demonstrate the applicability of the method for proteomics of single cells from multiple cell lines, mixed cell suspensions, and glioblastoma tumor spheroids. As additional proof of robustness, we monitored the results of genetic manipulations and the expression of engineered proteins in individual cells. Our cost-effective and robust single-cell proteomics workflow can be transferred to other labs interested in studying cells at the individual cell level.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11371764/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142132299","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":"Advances and recent trends in plant-based materials and edible films: a mini-review.","authors":"David B Olawade, Ojima Z Wada, Abimbola O Ige","doi":"10.3389/fchem.2024.1441650","DOIUrl":"10.3389/fchem.2024.1441650","url":null,"abstract":"<p><p>Plant-based materials and edible films have emerged as promising alternatives to conventional packaging materials, offering sustainable and environmentally friendly solutions. This mini-review highlights the significance of plant-based materials derived from polysaccharides, proteins, and lipids, showcasing their renewable and biodegradable nature. The properties of edible films, including mechanical strength, barrier properties, optical characteristics, thermal stability, and shelf-life extension, are explored, showcasing their suitability for food packaging and other applications. Moreover, the application of 3D printing technology allows for customized designs and complex geometries, paving the way for personalized nutrition. Functionalization strategies, such as active and intelligent packaging, incorporation of bioactive compounds, and antimicrobial properties, are also discussed, offering additional functionalities and benefits. Challenges and future directions are identified, emphasizing the importance of sustainability, scalability, regulation, and performance optimization. The potential impact of plant-based materials and edible films is highlighted, ranging from reducing reliance on fossil fuels to mitigating plastic waste and promoting a circular economy. In conclusion, plant-based materials and edible films hold great potential in revolutionizing the packaging industry, offering sustainable alternatives to conventional materials. Embracing these innovations will contribute to reducing plastic waste, promoting a circular economy, and creating a sustainable and resilient planet.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11371721/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142132296","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":"Molecular insights into kaempferol derivatives as potential inhibitors for CDK2 in colon cancer: pharmacophore modeling, docking, and dynamic analysis.","authors":"Fei Xing, Zhicheng Wang, Noor Bahadar, Can Wang, Xu-Dong Wang","doi":"10.3389/fchem.2024.1440196","DOIUrl":"10.3389/fchem.2024.1440196","url":null,"abstract":"<p><p>Cyclin-dependent kinase 2 (CDK2) has been recognized as one of the crucial factors in cell cycle regulation and has been proposed as a potential target for cancer therapies, particularly for colorectal cancer (CRC). Due to the increased incidence rate of CRC and challenges associated with existing treatment options, there is a need for efficient and selective anti-cancer compounds. The current work aims to explore the ability of novel kaempferol derivatives as CDK2 inhibitors by performing conceptual pharmacophore modeling, molecular docking, and molecular dynamic analysis. Kaempferol and its derivatives were obtained from PubChem, and the optimized 3D structures of the compounds were generated using Maestro Ligprep. Subsequently, a pharmacophore model was developed to identify compounds with high fitness values, resulting in the selection of several kaempferol derivatives for further study. We evaluated the ADMET properties of these compounds to assess their therapeutic potential. Molecular docking was conducted using Maestro and BIOVIA Discovery Studio version 4.0 to predict the binding affinities of the compounds to CDK2. The top candidates were subjected to MM-GBSA analysis to predict their binding free energies. Molecular dynamics simulations using GROMACS were performed to assess the thermodynamic stability of the ligand-protein complexes. The results revealed several kaempferol derivatives with high predicted binding affinities to CDK2 and favorable ADMET properties. Specifically, compounds <b>5281642, 5318980,</b> and <b>14427423</b> demonstrated binding free energies of -30.26, -38.66, and -34.2 kcal/mol, respectively. Molecular dynamics simulations indicated that these ligand-protein complexes remained stable throughout the simulation period, with RMSD values remaining below 2 Å. In conclusion, the identified kaempferol derivatives show potential as CDK2 inhibitors based on computational predictions and demonstrate stability in molecular dynamics simulations, suggesting their future application in CRC treatment by targeting CDK2. These computational findings encourage further experimental validation and development of kaempferol derivatives as anti-cancer agents.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11371583/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142132298","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 theoretical study on excited-state dynamical properties and laser cooling of zinc monohydride including spin-orbit couplings.","authors":"Donghui Li, Faiza Fayyaz, Wensheng Bian","doi":"10.3389/fchem.2024.1460224","DOIUrl":"10.3389/fchem.2024.1460224","url":null,"abstract":"<p><p>By means of highly accurate <i>ab initio</i> and dynamical calculations, we identify a suitable laser cooling candidate that contains a transition metal element, namely zinc monohydride (ZnH). The internally contracted multireference configuration interaction method is employed to compute the five lowest-lying Λ-S states of ZnH with the spin-orbit coupling effects included, and very good agreement is obtained between our calculated and experimental spectroscopic data. Our findings show that the position of crossing point of the A²Π and B²Σ⁺ states of ZnH is above the <i>v</i>' = 2 vibrational level of the A²Π state indicating that the crossings with higher electronic states will have no effect on laser cooling. Hence, we construct a feasible laser-cooling scheme for ZnH using five lasers based on the A²Π_1/2 → X²Σ⁺ _1/2 transition, which features a large vibrational branching ratio <i>R</i> ₀₀ (0.8458), a large number of scattered photons (9.8 × 10³) and an extremely short radiative lifetime (64 ns). The present work demonstrates the importance of electronic state crossings and spin-orbit couplings in the study of molecular laser cooling.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11368768/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142125280","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: Self-assembly of biomolecules as healthcare materials: drug delivery and beyond.","authors":"Weiqi Zhang, Benedict Law","doi":"10.3389/fchem.2024.1473033","DOIUrl":"https://doi.org/10.3389/fchem.2024.1473033","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11366701/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142119299","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":"Cyclic homodimer formation by singlet oxygen-mediated oxidation of carnosine.","authors":"Hiroko Kawakami, Yuki Itakura, Tetsuya Yamamoto, Taku Yoshiya","doi":"10.3389/fchem.2024.1425742","DOIUrl":"10.3389/fchem.2024.1425742","url":null,"abstract":"<p><p>Although carnosine (β-Ala-L-His) is one of physiological protectants against <i>in vivo</i> damages caused by reactive oxygen species (ROS), its reactivity against singlet oxygen (¹O₂), an ROS, is still unclear at the molecular level. Theoretically, the reaction consists of two steps: i) oxygenation of the His side chain to form an electrophilic endoperoxide and ii) nucleophilic addition to the endoperoxide. In this study, the end product of ¹O₂-mediated carnosine oxidation was evaluated using 2D-NMR and other analytical methods both in the presence and absence of external nucleophiles. Interestingly, as the end product without external nucleophile, a cyclic homodimer was confirmed under our particular conditions. The reaction was also replicated in pork specimens.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11367420/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142119298","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}