Frontiers in Chemistry最新文献

{"title":"Tuning the circularly polarized luminescence in homoleptic and heteroleptic chiral Cr^III complexes.","authors":"Maxime Poncet, Céline Besnard, Laure Guénée, Juan-Ramón Jiménez, Claude Piguet","doi":"10.3389/fchem.2024.1472943","DOIUrl":"https://doi.org/10.3389/fchem.2024.1472943","url":null,"abstract":"<p><p>A series of highly emissive inert and chiral Cr^III complexes displaying positive and negative circularly polarized luminescence (CPL) within the near-infrared (NIR) region at room temperature have been prepared and characterized to decipher the effect of ligand substitution on the photophysical properties, more specifically on the chiroptical properties. The helical homoleptic [Cr(dqp-R)₂]³⁺ (dqp = 2,6-di(quinolin-8-yl)pyridine; R = Ph, ≡-Ph, DMA, ≡-DMA (DMA = <i>N,N</i>-dimethylaniline)) and heteroleptic [Cr(dqp)(L)]³⁺ (L = 4-methoxy-2,6-di(quinolin-8-yl)pyridine (dqp-OMe) or L = <i>N</i> ²,<i>N</i> ⁶-dimethyl-<i>N</i> ²,<i>N</i> ⁶-di(pyridin-2-yl)pyridine-2,6-diamine (ddpd)) molecular rubies were synthesized as racemic mixtures and then resolved and isolated into their respective pure <i>PP</i> and <i>MM</i> enantiomeric forms by chiral stationary phase HPLC. The corresponding enantiomers show two opposite polarized emission bands within the 700-780 nm range corresponding to the characteristic metal-centered Cr(²E'→⁴A₂) and Cr(²T₁ ^'→⁴A₂) transitions with large <i>g</i> _lum ranging from 0.14 to 0.20 for the former transition. In summary, this study reports the rational use of different ligands on Cr^III and their effect on the chiroptical properties of the complexes.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11496276/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142498008","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":"Ultrasensitive and highly selective Co²⁺ detection based on the chiral optical activities of L-glutathione-modified gold nanoclusters.","authors":"Qi Ding, Fang Wang, Weimin Yang, Xinhe Xing, Hengwei Lin, Liguang Xu, Si Li","doi":"10.3389/fchem.2024.1478021","DOIUrl":"https://doi.org/10.3389/fchem.2024.1478021","url":null,"abstract":"<p><p>Developing highly sensitive and selective detection methods is crucial for environmental and healthcare monitoring. In this study, the chiral and fluorescent signals of L-glutathione-modified gold nanoclusters (L-GSH-Au NCs) were discovered to be responsive to Co²⁺, which displayed linear correlations with the concentration changes of Co²⁺. Notably, the chiral signal was more sensitive than the FL signal, whose limit of detection (LOD) was calculated to be 0.37 μM and 3.93 times lower than the LOD obtained with fluorescent signals. Moreover, the chiral signals exhibited unexpectedly high selectivity towards Co²⁺, effectively avoiding interference from other metal ions and biomolecules. Furthermore, the concentrations of Co²⁺ in various samples, such as Taihu water, tap water, bottled water, and animal serum, were accurately quantified using the chiral signals of L-GSH-Au NCs without complex pretreatment, with recoveries ranging between 95.64% and 103.22%. This study not only provides an innovative approach for Co²⁺ detection but also highlights the detection capabilities of chiral signals in complex environments.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11496063/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142498009","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":"How to simulate dissociative chemisorption of methane on metal surfaces.","authors":"Nick Gerrits","doi":"10.3389/fchem.2024.1481235","DOIUrl":"https://doi.org/10.3389/fchem.2024.1481235","url":null,"abstract":"<p><p>The dissociation of methane is not only an important reaction step in catalytic processes, but also of fundamental interest. Dynamical effects during the dissociative chemisorption of methane on metal surfaces cause significant differences in computed reaction rates, compared to what is predicted by typical transition state theory (TST) models. It is clear that for a good understanding of the catalytic activation of methane dynamical simulations are required. In this paper, a general blueprint is provided for performing dynamical simulations of the dissociative chemisorption of methane on metal surfaces, by employing either the quasi-classical trajectory or ring polymer molecular dynamics approach. If the computational setup is constructed with great care-since results can be affected considerably by the setup - chemically accurate predictions are achievable. Although this paper concerns methane dissociation, the provided blueprint is, so far, applicable to the dissociative chemisorption of most molecules.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11496102/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142498002","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: Biocompatible hydrogels: properties, synthesis and applications in biomedicine.","authors":"Lei Nie, Carolina Muñoz-Camargo, Sayan Ganguly, Lahoucine Bahsis, Juan C Cruz, Reza Mohammadinejad, Aldo Nicosia, Luis H Reyes, Xing Wang","doi":"10.3389/fchem.2024.1500836","DOIUrl":"https://doi.org/10.3389/fchem.2024.1500836","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11496293/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142497997","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: Recent advances in Cancer biomarkers detection in biological samples.","authors":"Francisco G Ortega, Matías D Regiart, Martín A Fernández-Baldo","doi":"10.3389/fchem.2024.1501277","DOIUrl":"https://doi.org/10.3389/fchem.2024.1501277","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11496282/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142498000","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":"Highly conductive V₄C₃T _<i>x</i> MXene-enhanced polyvinyl alcohol hydrogel electrolytes for flexible all-solid-state supercapacitors.","authors":"Xiaoqing Bin, Minhao Sheng, Wenxiu Que","doi":"10.3389/fchem.2024.1482072","DOIUrl":"https://doi.org/10.3389/fchem.2024.1482072","url":null,"abstract":"<p><p>Hydrogel electrolytes are an integral part of flexible solid-state supercapacitors. To further improve the low ionic conductivity, large interfacial resistance and poor cycling stability for hydrogel electrolytes, the V₄C₃T _<i>x</i> MXene-enhanced polyvinyl alcohol hydrogel electrolyte was fabricated to enhance its mechanical and electrochemical performance. The high-conductivity V₄C₃T _<i>x</i> MXene (16,465.3 S m^-1) bonding transport network was embedded into the PVA-H₂SO₄ hydrogel electrolyte (PVA- H₂SO₄-V₄C₃T _<i>x</i> MXene). Results indicate that compared to the pure PVA-H₂SO₄ hydrogel electrolyte (105.3 mS cm^-1, 48.4%@2,800 cycles), the optimal PVA-H₂SO₄-V₄C₃T _<i>x</i> MXene hydrogel electrolyte demonstrates high ionic conductivity (133.3 mS cm^-1) and commendable long-cycle stability for the flexible solid-state supercapacitors (99.4%@5,500 cycles), as well as favorable mechanical flexibility and self-healing capability. Besides, the electrode of the flexible solid-state supercapacitor with the optimal PVA-H₂SO₄-V₄C₃T _<i>x</i> MXene hydrogel as the solid-state electrolyte has a capacitance of 370 F g^-1 with almost no degradation in capacitance even under bending from 0° to 180°. The corresponding energy density for flexible device is 4.6 Wh kg^-1, which is twice for that of PVA-H₂SO₄ hydrogel as the solid-state electrolyte.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11496089/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142498001","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":"Stretching the structural envelope of imatinib to reduce β-amyloid production by modulating both β- and γ-secretase cleavages of APP.","authors":"William J Netzer, Anjana Sinha, Mondana Ghias, Emily Chang, Katherina Gindinova, Emily Mui, Ji-Seon Seo, Subhash C Sinha","doi":"10.3389/fchem.2024.1381205","DOIUrl":"https://doi.org/10.3389/fchem.2024.1381205","url":null,"abstract":"<p><p>We previously showed that the anticancer drug imatinib mesylate (IMT, trade name: Gleevec) and a chemically distinct compound, DV2-103 (a kinase-inactive derivative of the potent Abl and Src kinase inhibitor, PD173955) lower Aβ levels at low micromolar concentrations primarily through a lysosome-dependent mechanism that renders APP less susceptible to proteolysis by BACE1 without directly inhibiting BACE1 enzymatic activity, or broadly inhibiting the processing of other BACE1 substrates. Additionally, IMT indirectly inhibits γ-secretase and stimulates autophagy, and thus may decrease Aβ levels through multiple pathways. In two recent studies we demonstrated similar effects on APP metabolism caused by derivatives of IMT and DV2-103. In the present study, we synthesized and tested radically altered IMT isomers (IMTi's) that possess medium structural similarity to IMT. Independent of structural similarity, these isomers manifest widely differing potencies in altering APP metabolism. These will enable us to choose the most potent isomers for further derivatization.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11493595/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142498005","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 exploration of acefylline derivatives as MAO-B inhibitors for Parkinson's disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches.","authors":"Ali Irfan, Ameer Fawad Zahoor, Yassir Boulaamane, Sadia Javed, Huma Hameed, Amal Maurady, Muhammed Tilahun Muhammed, Sajjad Ahmad, Aamal A Al-Mutairi, Irum Shahzadi, Sami A Al-Hussain, Magdi E A Zaki","doi":"10.3389/fchem.2024.1449165","DOIUrl":"https://doi.org/10.3389/fchem.2024.1449165","url":null,"abstract":"<p><p>Monoamine oxidase B (MAO-B) plays a pivotal role in the deamination process of monoamines, encompassing crucial neurotransmitters like dopamine and norepinephrine. The heightened interest in MAO-B inhibitors emerged after the revelation that this enzyme could potentially catalyze the formation of neurotoxic compounds from endogenous and exogenous sources. Computational screening methodologies serve as valuable tools in the quest for novel inhibitors, enhancing the efficiency of this pursuit. In this study, 43 acefylline derivatives were docked against the MAO-B enzyme for their chemotherapeutic potential and binding affinities that yielded GOLD fitness scores ranging from 33.21 to 75.22. Among them, five acefylline derivatives, namely, <b>MAO-B14</b>, <b>MAO-B15</b>, <b>MAO-B16</b>, <b>MAO-B20</b>, and <b>MAO-B21</b>, displayed binding affinities comparable to the both standards istradefylline and safinamide. These derivatives exhibited hydrogen-bonding interactions with key amino acids Phe167 and Ile197/198, suggesting their strong potential as MAO-B inhibitors. Finally, molecular dynamics (MD) simulations were conducted to evaluate the stability of the examined acefylline derivatives over time. The simulations demonstrated that among the examined acefylline derivatives and standards, <b>MAO-B21</b> stands out as the most stable candidate. Density functional theory (DFT) studies were also performed to optimize the geometries of the ligands, and molecular docking was conducted to predict the orientations of the ligands within the binding cavity of the protein and evaluate their molecular interactions. These results were also validated by simulation-based binding free energies <i>via</i> the molecular mechanics energies combined with generalized Born and surface area solvation (MM-GBSA) method. However, it is necessary to conduct <i>in vitro</i> and <i>in vivo</i> experiments to confirm and validate these findings in future studies.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11493617/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142497996","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: Nanomedicine development and clinical translation.","authors":"Chuanqi Peng","doi":"10.3389/fchem.2024.1458690","DOIUrl":"https://doi.org/10.3389/fchem.2024.1458690","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11493696/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142497999","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":"Oxidative stress: fundamentals and advances in quantification techniques.","authors":"Hari Krishnan Krishnamurthy, Michelle Pereira, Imbaasree Rajavelu, Vasanth Jayaraman, Karthik Krishna, Tianhao Wang, Kang Bei, John J Rajasekaran","doi":"10.3389/fchem.2024.1470458","DOIUrl":"10.3389/fchem.2024.1470458","url":null,"abstract":"<p><p>Oxidative species, generated endogenously via metabolism or from exogenous sources, play crucial roles in the body. At low levels, these species support immune functions by participating in phagocytosis. They also aid in cellular signaling and contribute to vasomodulation. However, when the levels of oxidative species exceed the body's antioxidant capacity to neutralize them, oxidative stress occurs. This stress can damage cellular macromolecules such as lipids, DNA, RNA, and proteins, driving the pathogenesis of diseases and aging through the progressive deterioration of physiological functions and cellular structures. Therefore, the body's ability to manage oxidative stress and maintain it at optimal levels is essential for overall health. Understanding the fundamentals of oxidative stress, along with its reliable quantification, can enable consistency and comparability in clinical practice across various diseases. While direct quantification of oxidant species in the body would be ideal for assessing oxidative stress, it is not feasible due to their high reactivity, short half-life, and the challenges of quantification using conventional techniques. Alternatively, quantifying lipid peroxidation, damage products of nucleic acids and proteins, as well as endogenous and exogenous antioxidants, serves as appropriate markers for indicating the degree of oxidative stress in the body. Along with the conventional oxidative stress markers, this review also discusses the role of novel markers, focusing on their biological samples and detection techniques. Effective quantification of oxidative stress may enhance the understanding of this phenomenon, aiding in the maintenance of cellular integrity, prevention of age-associated diseases, and promotion of longevity.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11491411/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142461911","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}