Frontiers in Chemistry最新文献_第4页

Non-destructive analysis of Ganoderma lucidum composition using hyperspectral imaging and machine learning.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-26 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1534216

Jing Ran, Hui Xu, Zhilong Wang, Wei Zhang, Xueyuan Bai

{"title":"Non-destructive analysis of Ganoderma lucidum composition using hyperspectral imaging and machine learning.","authors":"Jing Ran, Hui Xu, Zhilong Wang, Wei Zhang, Xueyuan Bai","doi":"10.3389/fchem.2025.1534216","DOIUrl":"10.3389/fchem.2025.1534216","url":null,"abstract":"Background: Ganoderma lucidum is a widely used medicinal fungus whose quality is influenced by various factors, making traditional chemical detection methods complex and economically challenging. This study addresses the need for fast, noninvasive testing methods by combining hyperspectral imaging with machine learning to predict polysaccharide and ergosterol levels in Ganoderma lucidum cap and powder.Methods: Hyperspectral images in the visible near-infrared (385-1009 nm) and short-wave infrared (899-1695 nm) ranges were collected, with ergosterol measured by high-performance liquid chromatography and polysaccharides assessed via the phenol-sulfuric acid method. Three machine learning models-a feedforward neural network, an extreme learning machine, and a decision tree-were tested.Results: Notably, the extreme learning machine model, optimized by a genetic algorithm with voting, provided superior predictions, achieving R 2 values of 0.96 and 0.97 for polysaccharides and ergosterol, respectively.Conclusion: This integration of hyperspectral imaging and machine learning offers a novel, nondestructive approach to assessing Ganoderma lucidum quality.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1534216"},"PeriodicalIF":3.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11897918/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143614321","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}

引用次数: 0

Discovery of triazole derivatives for biofilm disruption, anti-inflammation and metal ion chelation.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-26 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1545259

Shuang Hong, Hongzhi Lu, Dawei Tian, Yue Chang, Qi Lu, Feng Gao

{"title":"Discovery of triazole derivatives for biofilm disruption, anti-inflammation and metal ion chelation.","authors":"Shuang Hong, Hongzhi Lu, Dawei Tian, Yue Chang, Qi Lu, Feng Gao","doi":"10.3389/fchem.2025.1545259","DOIUrl":"10.3389/fchem.2025.1545259","url":null,"abstract":"In the face of bacterial hazards to human health and resistance to multiple antibiotics, there is an urgent need to develop new antibiotics to meet the challenge. In this paper, the triazolyl heterocyclic (3-amino-1,2,4-triazole, D) was synthesised efficiently using thiourea as starting material. Finally, the end product E was obtained by aldehyde-amine condensation reaction and the structures of all compounds were determined by spectral analysis. In vitro antimicrobial activity showed that E10 had a MIC of 32 μg/mL against the tested Escherichia coli and 16 μg/mL against the tested Staphylococcus aureus strain. Meanwhile, E10 has a good anti-biofilm effect. Antibacterial mechanism studies have shown that E10 has a good membrane targeting ability, thus disrupting cell membranes, leading to leakage of intracellular proteins and DNA and accelerating bacterial death. In terms of anti-inflammation, E10 dose-dependently inhibits the levels of inflammatory factors NO and IL-6, which deserves further exploration in the treatment of asthma. The study of metal ion removal capacity showed that the synthesised triazole derivatives have high capacity to remove heavy metals Pb2+, Cd2+, Ca2+, Mg2+, Fe3+,Cr3+ and Al3+ in the range of 42%-60%.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1545259"},"PeriodicalIF":3.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11897050/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143614312","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}

引用次数: 0

Coupling of chromatography with surface-enhanced Raman spectroscopy: trends and prospects.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-26 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1548364

Ekaterina V Dmitrieva, Olesya O Kapitanova, Shixian Lv, Oleg G Sinyashin, Irina A Veselova

引用次数: 0

Olefin selectivity of K-Mn promoters on CoFe-ZSM-5 based catalyst in CO₂ hydrogenation.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-25 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1562436

Paula Maseko, Mduduzi N Cele, Masikana M Mdleleni

{"title":"Olefin selectivity of K-Mn promoters on CoFe-ZSM-5 based catalyst in CO2 hydrogenation.","authors":"Paula Maseko, Mduduzi N Cele, Masikana M Mdleleni","doi":"10.3389/fchem.2025.1562436","DOIUrl":"10.3389/fchem.2025.1562436","url":null,"abstract":"The conversion of carbon dioxide (CO2), a major greenhouse gas, into light olefins is crucial for mitigating environmental impacts and utilizing non-petroleum-based feedstocks. Thermo-catalytic CO2 transformation into valuable chemicals offers a promising solution to this challenge. This study investigates the effect of potassium (K) and manganese (Mn) promoters on CO2 conversion and C2H4 selectivity over CoFe-ZSM-5 zeolites. Structural characterization via FTIR, pyridine-FTIR, and PXRD confirmed the successful incorporation of K and Mn into CoFe-ZSM-5 at 80°C without significant structural changes to the zeolite framework. BET analysis revealed that metal incorporation did not substantially alter the surface area, while SEM and TEM analyses confirmed the preservation of ZSM-5 spherical morphology. Fixed-bed reactor experiments conducted at 350°C and 20 bar demonstrated that K and Mn synergistically enhanced CO2 conversion efficiency and selectivity toward C2H4. The K-Mn/4Fe4Co-ZSM-5 catalyst (modified with 4% Co and 4% Fe) exhibited the highest performance, achieving 97% olefin selectivity. Furthermore, Mn and K promoters reduce the CO selectivity on the Co-Fe-ZSM-5 catalyst. These findings underscore the critical role of K and Mn in facilitating efficient CO2 activation and directing the reaction pathway toward valuable olefin products.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1562436"},"PeriodicalIF":3.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11893857/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604421","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}

引用次数: 0

Facile synthesis of CsPbBr₃ perovskite for improved stability and luminescence behavior in an aquatic environment.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-25 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1524254

Xianqi Wei, Jiayi Lu, Silong Zhang, Jiashu Tang, Shichao Wu, Tengbo Lv, Xiaoli Wang

{"title":"Facile synthesis of CsPbBr3 perovskite for improved stability and luminescence behavior in an aquatic environment.","authors":"Xianqi Wei, Jiayi Lu, Silong Zhang, Jiashu Tang, Shichao Wu, Tengbo Lv, Xiaoli Wang","doi":"10.3389/fchem.2025.1524254","DOIUrl":"10.3389/fchem.2025.1524254","url":null,"abstract":"CsPbBr3 (CPB) perovskite has demonstrated unique advantages as a photoelectric material. However, its stability and optoelectronic properties exhibit significantly susceptibility to environmental conditions during practical applications. Additionally, the synthesis of CPB often involves complex procedures and stringent requirements for the experimental environment, resulting in low yield. In this study, we employed an aqueous-phase synthesis method to incorporate strontium into CPB, aiming to enhance the long-term stability of the perovskite in aqueous solutions. And the introduction of strontium (Sr) is expected to improve the photoluminescent properties of the perovskite. The results demonstrate that the synthesized perovskite remains stable in aqueous solution for up to 264 h, with enhanced photoluminescence intensity and a blue shift attributed to the incorporation of strontium. This approach significantly increases the potential value of CPB perovskite for applications in optoelectronic materials and devices.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1524254"},"PeriodicalIF":3.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11893845/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604381","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}

引用次数: 0

Light-activated semiconductor gas sensors: pathways to improve sensitivity and reduce energy consumption.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-25 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1538217

Abulkosim Nasriddinov, Rustem Zairov, Marina Rumyantseva

引用次数: 0

Molecular docking, free energy calculations, ADMETox studies, DFT analysis, and dynamic simulations highlighting a chromene glycoside as a potential inhibitor of PknG in Mycobacterium tuberculosis.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-25 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1531152

Muharib Alruwaili, Tilal Elsaman, Magdi Awadalla Mohamed, Abozer Y Elderdery, Jeremy Mills, Yasir Alruwaili, Siddiqa M A Hamza, Salma Elhadi Ibrahim Mekki, Hazim Abdullah Alotaibi, Maily J Alrowily, Maryam Musleh Althobiti

{"title":"Molecular docking, free energy calculations, ADMETox studies, DFT analysis, and dynamic simulations highlighting a chromene glycoside as a potential inhibitor of PknG in Mycobacterium tuberculosis.","authors":"Muharib Alruwaili, Tilal Elsaman, Magdi Awadalla Mohamed, Abozer Y Elderdery, Jeremy Mills, Yasir Alruwaili, Siddiqa M A Hamza, Salma Elhadi Ibrahim Mekki, Hazim Abdullah Alotaibi, Maily J Alrowily, Maryam Musleh Althobiti","doi":"10.3389/fchem.2025.1531152","DOIUrl":"10.3389/fchem.2025.1531152","url":null,"abstract":"Introduction: Tuberculosis (TB), caused by the Mycobacterium tuberculosis (M.tb), remains a serious medical concern globally. Resistant M.tb strains are emerging, partly because M.tb can survive within alveolar macrophages, resulting in persistent infection. Protein kinase G (PknG) is a mycobacterial virulence factor that promotes the survival of M.tb in macrophages. Targeting PknG could offer an opportunity to suppress the resistant M.tb strains.Methods: In the present study, multiple computational tools were adopted to screen a library of 460,000 molecules for potential inhibitors of PknG of M.tb.Results and discussions: Seven Hits (1-7) were identified with binding affinities exceeding that of the reference compound (AX20017) towards the PknG catalytic domain. Next, the ADMETox studies were performed to identify the best hit with appropriate drug-like properties. The chromene glycoside (Hit 1) was identified as a potential PknG inhibitor with better pharmacokinetic and toxicity profiles rendering it a potential drug candidate. Furthermore, quantum computational analysis was conducted to assess the mechanical and electronic properties of Hit 1, providing guidance for further studies. Molecular dynamics simulations were also performed for Hit 1 against PknG, confirming the stability of its complex. In sum, the findings in the current study highlight Hit 1 as a lead with potential for development of drugs capable of treating resistant TB.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1531152"},"PeriodicalIF":3.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11893855/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604406","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}

引用次数: 0

Major heme proteins hemoglobin and myoglobin with respect to their roles in oxidative stress - a brief review.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-25 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1543455

Rajarshi Sil, Abhay Sankar Chakraborti

{"title":"Major heme proteins hemoglobin and myoglobin with respect to their roles in oxidative stress - a brief review.","authors":"Rajarshi Sil, Abhay Sankar Chakraborti","doi":"10.3389/fchem.2025.1543455","DOIUrl":"10.3389/fchem.2025.1543455","url":null,"abstract":"Oxidative stress is considered as the root-cause of different pathological conditions. Transition metals, because of their redox-active states, are capable of free radical generation contributing oxidative stress. Hemoglobin and myoglobin are two major heme proteins, involved in oxygen transport and oxygen storage, respectively. Heme prosthetic group of heme proteins is a good reservoir of iron, the most abundant transition metal in human body. Although iron is tightly bound in the heme pocket of these proteins, it is liberated under specific circumstances yielding free ferrous iron. This active iron can react with H2O2, a secondary metabolite, forming hydroxyl radical via Fenton reaction. Hydroxyl radical is the most harmful free radical among all the reactive oxygen species. It causes oxidative stress by damaging lipid membranes, proteins and nucleic acids, activating inflammatory pathways and altering membrane channels, resulting disease conditions. In this review, we have discussed how heme-irons of hemoglobin and myoglobin can promote oxidative stress under different pathophysiological conditions including metabolic syndrome, diabetes, cardiovascular, neurodegenerative and renal diseases. Understanding the association of heme proteins to oxidative stress may be important for knowing the complications as well as therapeutic management of different pathological conditions.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1543455"},"PeriodicalIF":3.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11893434/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604398","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}

引用次数: 0

NanoAbLLaMA: construction of nanobody libraries with protein large language models.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-25 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1545136

Xin Wang, Haotian Chen, Bo Chen, Lixin Liang, Fengcheng Mei, Bingding Huang

{"title":"NanoAbLLaMA: construction of nanobody libraries with protein large language models.","authors":"Xin Wang, Haotian Chen, Bo Chen, Lixin Liang, Fengcheng Mei, Bingding Huang","doi":"10.3389/fchem.2025.1545136","DOIUrl":"10.3389/fchem.2025.1545136","url":null,"abstract":"Introduction: Traditional methods for constructing synthetic nanobody libraries are labor-intensive and time-consuming. This study introduces a novel approach leveraging protein large language models (LLMs) to generate germline-specific nanobody sequences, enabling efficient library construction through statistical analysis.Methods: We developed NanoAbLLaMA, a protein LLM based on LLaMA2, fine-tuned using low-rank adaptation (LoRA) on 120,000 curated nanobody sequences. The model generates sequences conditioned on germlines (IGHV3-301 and IGHV3S5301). Training involved dataset preparation from SAbDab and experimental data, alignment with IMGT germline references, and structural validation using ImmuneBuilder and Foldseek.Results: NanoAbLLaMA achieved near-perfect germline generation accuracy (100% for IGHV3-301, 95.5% for IGHV3S5301). Structural evaluations demonstrated superior predicted Local Distance Difference Test (pLDDT) scores (90.32 ± 10.13) compared to IgLM (87.36 ± 11.17), with comparable TM-scores. Generated sequences exhibited fewer high-risk post-translational modification sites than IgLM. Statistical analysis of CDR regions confirmed diversity, particularly in CDR3, enabling the creation of synthetic libraries with high humanization (>99.9%) and low risk.Discussion: This work establishes a paradigm shift in nanobody library construction by integrating LLMs, significantly reducing time and resource demands. While NanoAbLLaMA excels in germline-specific generation, limitations include restricted germline coverage and framework flexibility. Future efforts should expand germline diversity and incorporate druggability metrics for clinical relevance. The model's code, data, and resources are publicly available to facilitate broader adoption.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1545136"},"PeriodicalIF":3.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11893428/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604419","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}

引用次数: 0

Novel idebenone derivatives attenuated oxidative stress injury and myocardial damage.

IF 3.8 3区化学

Frontiers in Chemistry Pub Date : 2025-02-24 eCollection Date: 2025-01-01 DOI: 10.3389/fchem.2025.1544616

Yuwei Peng, Yishan Guo, Xinyi Yang, Yulan Liu, Xun Xu, Junhong Chen, Xueyi Liu, Zhenrou Xie, Zhiqiang Yu, Dudu Wu, Zhi Chen

{"title":"Novel idebenone derivatives attenuated oxidative stress injury and myocardial damage.","authors":"Yuwei Peng, Yishan Guo, Xinyi Yang, Yulan Liu, Xun Xu, Junhong Chen, Xueyi Liu, Zhenrou Xie, Zhiqiang Yu, Dudu Wu, Zhi Chen","doi":"10.3389/fchem.2025.1544616","DOIUrl":"10.3389/fchem.2025.1544616","url":null,"abstract":"Oxidative stress-induced cardiomyocyte apoptosis was the primary causative factor of cardiovascular disease (CVD). However, the existing therapy drugs for oxidative stress were much less investigated, which underlined the necessity for new drug discovery and development. Herein, we aimed to synthesize several novel idebenone (IDE) derivatives and investigate the protective effect and mechanism of these derivatives against H2O2-induced oxidative stress injury in H9C2 cells by determining cell proliferation rate, detecting the reactive oxygen species (ROS) level, and the expression of related proteins. Additionally, the study also investigated the protective effect of IDE-1 pretreatment on Balb/c mice after hypoxia-reoxygenation. In vivo experiments, the damage to cardiomyocytes was assessed using hematoxylin-eosin (HE) staining and terminal deoxynucleotidyl transferase-mediated dUTP-biotin nick end labeling (TUNEL) staining. The results showed that IDE-1 possessed the highest antioxidant damage activity among all IDE derivatives, which could notably decrease the levels of intracellular ROS. Furthermore, the antioxidant mechanism was confirmed to be potentially linked to the expression levels of the oxidation-related pathway heme oxygenase-1 (HO-1) and the apoptosis-related pathway Bcl-2/Bax and caspase-3. Our results demonstrated that IDE derivatives could be a new research direction for the treatment of cardiovascular diseases associated with oxidative stress.","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1544616"},"PeriodicalIF":3.8,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891201/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143596370","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}

引用次数: 0