Frontiers in Chemistry最新文献

{"title":"Design and evaluation of novel triazole derivatives as potential anti-gout inhibitors: a comprehensive molecular modeling study.","authors":"Mohammed Er-Rajy, Mohamed El Fadili, Sara Zarougui, Somdutt Mujwar, Mourad Aloui, Mohammed Zerrouk, Belkheir Hammouti, Larbi Rhazi, Rachid Sabbahi, Mohammed M Alanazi, Khalil Azzaoui, Rachid Salghi, Menana Elhallaoui","doi":"10.3389/fchem.2025.1518777","DOIUrl":"https://doi.org/10.3389/fchem.2025.1518777","url":null,"abstract":"<p><strong>Introduction: </strong>Gout is the most common inflammatory arthritis, characterized by hyperuricemia, tophus formation, joint disease, and kidney stones. Uric acid, the final byproduct of purine catabolism, is eliminated via the kidneys and digestive system. Xanthine oxidase (XO) catalyzes the conversion of hypoxanthine and xanthine into uric acid, making XO inhibitors crucial for treating hyperuricemia and gout. Currently, three XO inhibitors are clinically used, showing significant efficacy. A molecular modeling study on triazole derivatives aims to identify novel XO inhibitors using 3D-QSAR, molecular docking, MD simulations, ADMET analysis, and DFT calculations. These computational approaches facilitate drug discovery while reducing research costs.</p><p><strong>Methods: </strong>Our work focuses on a series of synthesized anti-xanthine oxidase inhibitors, aiming to develop new inhibitors. A computational study was carried out to identify the xanthine oxidase inhibitory structural features of a series of triazole inhibitors using computational method.</p><p><strong>Results: </strong>A model based on CoMFA and CoMSIA/SEA has been built to predict new triazole derivatives.</p><p><strong>Discussion: </strong>The optimal model established from CoMFA and CoMSIA/SEA was successfully evaluated for its predictive capability. Visualization of the contour maps of both models showed that modifying the substituents plays a key role in enhancing the biological activity of anti-gout inhibitors. Molecular docking results for complexes N°8-3NVY and N°22-3NVY showed scores of -7.22 kcal/mol and -8.36 kcal/mol, respectively, indicating substantial affinity for the enzyme. Complex N°8-3NVY forms two hydrogen bonds with SER 69 and ASN 71, three alkyl bonds with ALA 70, LEU 74, and ALA 75, and one Pi-Pi T-shaped bond with PHE 68. Complex N°22-3NVY forms three hydrogen bonds with HIS 99, ARG 29, and ILE 91, and one halogen bond with LEU 128 at 3.60 Å. A MD study revealed that the N°22-3NVY complex remained highly stable throughout the simulation. Therefore, we proposed six new molecules, their anti-gout inhibitory activities were predicted using two models, and they were evaluated for Lipinski's rule, and ADMET properties. The results show that both Pred 4 and Pred 5 have better pharmacokinetic properties than the height potent molecule in the studied series, making these two compounds valuable candidates for new anti-gout drugs. Subsequently, using DFT study to evaluate the chemical reactivity properties of these two proposed compounds, the energy gap results revealed that both molecules exhibit moderate chemical stability and reactivity.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1518777"},"PeriodicalIF":3.8,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11922854/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143669523","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":"<i>Moringa oleifera</i> mediated green synthesis of gold nanoparticles and their anti-cancer activity against A549 cell line of lung cancer through ROS/ mitochondrial damage.","authors":"Dawei Qian, Dongsheng Zha, Yuanyao Sang, Jiangquan Tao, Youshuang Cheng","doi":"10.3389/fchem.2025.1521089","DOIUrl":"https://doi.org/10.3389/fchem.2025.1521089","url":null,"abstract":"<p><strong>Introduction: </strong>Gold nanoparticles (Au-NPs) hold significant promise in lung cancer treatment due to their unique physicochemical properties, enabling targeted drug delivery, enhanced therapeutic efficacy, and reduced systemic toxicity. This study is aimed to produce the Au-NPs utilising <i>Moringa oleifera</i> and evaluate their effectiveness in the treatment of lung cancer, with a specific focus on A549 cell lines.</p><p><strong>Methods: </strong>The synthesis of Au-NPs was carried out by combining 10 mL of an aqueous extract of M. oleifera with 190 mL of a 1 mM HAuCl4 solution. The synthesized Au-NPs were characterised using several microscopic and spectroscopic techniques. The evaluation of the median inhibitory concentration (IC50) of Au-NPs and its impact on apoptosis was conducted through the measurement of caspase activation and the formation of reactive oxygen species (ROS). Anti-cancer characteristics was conducted by employing DAPI staining. Furthermore, the influence on ROS production and mitochondrial membrane potential was evaluated at the IC50 concentration using fluorescence microscopy, employing DCFH-DA and Rhodamine 123 dyes.</p><p><strong>Results: </strong>The synthesis of Au-NPs was confirmed through UV-Vis spectroscopy, with an absorbance peak at 540 nm. FTIR, TEM results showed that the <i>M. oleifera</i> mediated Au-NPs had a spherical morphology, and their mean size was approximately 30 nm, as determined by DLS. The Au-NPs exhibited an IC50 value of 50 μg/mL against the A549 lung cancer cells. The DAPI staining results revealed that both concentrations of AuNP, 25 μg/mL and 50 μg/mL, exhibited noteworthy anti-cancer and apoptotic properties.</p><p><strong>Discussion: </strong>The study demonstrates that M. oleifera-mediated Au-NPs exhibit significant cytotoxic and apoptotic effects on A549 lung cancer cells, with an IC50 value of 50 μg/mL. Both tested concentrations showed substantial anti-cancer properties, as confirmed by DAPI staining. The unique focus on lung cancer, specifically the A549 cell line, sets this study apart from others that address a broader spectrum of cancer types. These findings suggest that M. oleifera-mediated Au-NPs hold promise for clinical applications in lung cancer treatment, providing a potential new therapeutic application.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1521089"},"PeriodicalIF":3.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11920177/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143663056","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":"Raman and IR spectroscopy as a promising approach to rapid and non-destructive monitoring of chlorogenic acid in protein matrices.","authors":"Yulia Vershinina, Elizaveta Reshetnikova, Shixian Lv, Irina Kolesnik, Olesya Kapitanova, Irina Veselova","doi":"10.3389/fchem.2025.1543663","DOIUrl":"https://doi.org/10.3389/fchem.2025.1543663","url":null,"abstract":"<p><p>Sunflower meal, a by-product of the oil extraction process from sunflower seeds, has high-quality protein content. Its low production cost, near-absence of toxic substances, and close to \"ideal\" amino acid composition give it several advantages over other plant-based protein sources. However, at the moment, the use of sunflower meal in the food industry is still limited. This is due to the high content of phenolic compounds (1-4 wt%), particularly chlorogenic acid. The oxidation products of these compounds easily bind to protein molecules, giving the final product a dark green color and bitter taste. Currently, there is a high demand for the development of methods for rapid monitoring of the content of phenolic compounds in plant materials without special processing at various stages of the technological process without preliminary sample preparation for analysis. In this study, we used non-destructive vibrational spectroscopy techniques-Raman and FTIR-to monitor the content of chlorogenic acid in the raw material. As a result, an approach for the determination of chlorogenic acid in sunflower meal using IR spectroscopy with limit of detection (LOD) 0.75 wt% has been proposed. Its content in the studied sample of sunflower meal was 5.6 wt%, which was confirmed by UV-spectroscopy and HPLC. The paper demonstrates the principal possibility of analyzing protein isolates using Raman scattering, with the LOD for chlorogenic acid content at 1 wt%.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1543663"},"PeriodicalIF":3.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11920573/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143663097","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":"CO₂ reforming of benzene into syngas by plasma-enhanced packed-bed dielectric barrier discharge with different packing materials.","authors":"Yafeng Guo, Shiye Cheng, Yu Du, Na Lu, Chao Li, Hanchun Bao, Xiao Zhu, Shi-Ya Tang","doi":"10.3389/fchem.2025.1532478","DOIUrl":"https://doi.org/10.3389/fchem.2025.1532478","url":null,"abstract":"<p><p>Tar reforming has gained widely attention in the field of biomass gasification. Dielectric barrier discharge (DBD) presents a promising technology for the conversion of biomass gasification tar under ambient conditions. In this study, plasma-enhanced dual DBD (ED-DBD) combined with packing materials such as glass (SiO₂) beads and SiC blocks was utilized to examine the CO₂ reforming of benzene, serving as a tar analogue, into syngas. (Introduction) First, the discharge characteristics and performance metrics for benzene and CO₂ conversion (Method 1) were evaluated and compared between the conventional dual dielectric barrier discharge (D-DBD) system and the ED-DBD reactor, which was augmented with SiO₂ beads and SiC blocks. The findings indicated that the ED-DBD reactor incorporating SiC blocks demonstrated superior performance, achieving a benzene conversion of 51.0%, a CO₂ conversion of 75.0%, and an energy efficiency for CO₂ conversion of 73.9%. The results satisfy the minimum requirements for CO₂ conversion and energy efficiency required for industrial application (Results and Discussion 1). Secondly, analysis via X-ray Photoelectron Spectroscopy (XPS) (Method 2) revealed that a minor proportion of carbon elements originating from the SiC blocks within the plasma region were involved in the reaction process (Results and Discussion 2). Moreover, an elevated initial concentration of CO₂ in the benzene system enhanced the degradation of benzene, whereas the introduction of benzene into the CO₂ system promoted the conversion of CO₂. Emission spectroscopy (Method 3) corroborated the presence of active hydroxyl radical (·OH) particle during the discharge process. It suggests that the SiC-packed ED-DBD reactor more efficiently generates active OH particles during the discharge compared to the SiO₂-packed ED-DBD reactor (Results and Discussion 3). This study not only offers an effective method for converting tar analogues into syngas under mild conditions but also presents an alternative approach for CO₂ utilization within a carbon-neutral strategy.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1532478"},"PeriodicalIF":3.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11921044/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143663059","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: Supramolecular cancer therapeutic biomaterials-volume II.","authors":"Yong Yao, Guifei Huo, Ruibo Zhao","doi":"10.3389/fchem.2025.1574334","DOIUrl":"10.3389/fchem.2025.1574334","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1574334"},"PeriodicalIF":3.8,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11920156/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143663061","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: Beyond borders: exploring diverse roles of heterocyclic compounds in combatting infections and cancer.","authors":"Afzal B Shaik, Richie R Bhandare, M Mukhlesur Rahman, Kamal Dua","doi":"10.3389/fchem.2025.1578852","DOIUrl":"10.3389/fchem.2025.1578852","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1578852"},"PeriodicalIF":3.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11913830/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143656680","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":"Exploring tannin structures to enhance enzymatic polymerization.","authors":"Romina Romero, Tihare Gonzalez, Bruno F Urbano, Cristina Segura, Alessandro Pellis, Myleidi Vera","doi":"10.3389/fchem.2025.1555202","DOIUrl":"10.3389/fchem.2025.1555202","url":null,"abstract":"<p><p>The enzymatic polymerization of biomass-derived polyphenols presents a sustainable approach to producing advanced materials. However, the structural diversity and incomplete characterization of tannins pose challenges to optimizing the process. This study investigates how tannin composition and the presence of phenolic and non-phenolic compounds in aqueous <i>Pinus radiata</i> bark extracts influence laccase-catalyzed polymerization and the resulting material's thermal and structural properties. The extracts were characterized using proximate and ultimate analysis, Py-GC/MS, FT-IR, TGA, and phenol content analysis before polymerization with <i>Myceliophthora thermophila</i> laccase (MtL). Structural and thermal analysis of the polymers revealed significant transformations driven by enzymatic oxidation. Tannin extracts rich in resorcinol and low in carbohydrates and less polar compounds produced highly cross-linked polymers with exceptional thermal stability, retaining 86% residual mass at 550°C. These findings demonstrate that tannin composition plays a key role in polymerization efficiency and material performance. The resulting thermally stable polymers offer potential applications in flame retardancy and sustainable material development, providing a promising pathway for biomass valorization.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1555202"},"PeriodicalIF":3.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11913842/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143656682","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":"Advanced oxidation using modified enteromorpha algae-derived biochar for marine sediment dehydration.","authors":"Lun Tan, Jian Zhang, Jiaoyang Du, Lianjie Guo, Hong Deng, Ying-Ying Gu","doi":"10.3389/fchem.2025.1546240","DOIUrl":"10.3389/fchem.2025.1546240","url":null,"abstract":"<p><strong>Introduction: </strong>This study aims to enhance the dewatering performance of marine sediment using modified Enteromorpha algae-derived biochar to activate persulfate through an advanced oxidation process. Dehydration of marine dredged sediment is a challenging issue in the field of environmental remediation. Traditional dewatering methods are often inefficient due to the high water content, high Cl⁻ levels, and large volume of marine sediment.</p><p><strong>Methods: </strong>To address this, we developed an effective and environmentally friendly dewatering approach using biochar as a conditioning agent in combination with the strong oxidizing properties of persulfate. The biochar was prepared by pyrolyzing Enteromorpha algae at high temperatures and modified with FeSO₄ solution to enhance its dewatering performance.</p><p><strong>Results: </strong>The results showed that under the optimal conditions of adding 4% of modified biochar and 1% of persulfate, the specific resistance to filtration (SRF) of sediment decreased by 73.4%, the yield of net solid (Y_N) increased by 105%, and the dehydration amount increased by 118%.</p><p><strong>Discussion: </strong>The mechanism underlying the improved dehydration performance of marine sediment was revealed through the analysis of extracellular polymeric substances (EPS), zeta potential, compression coefficient changes, and microstructure analysis. It was found that Fe²⁺ compressed the double electric layer of sediment, while the activation of persulfate generated ·OH and SO₄ ^-· that effectively degraded EPS, thereby enhancing the dewatering performance. This research not only provides a new strategy for the sustainable treatment of marine sediment but also offers a theoretical basis for the resourceful utilization of algal biomass.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1546240"},"PeriodicalIF":3.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11911372/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143647711","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":"Recent achievements in synthesis of anthracene scaffolds catalyzed transition metals.","authors":"Fadhil Faez Sead, Vicky Jain, R Roopashree, Aditya Kashyap, Suman Saini, Girish Chandra Sharma, Pushpa Negi Bhakuni, Mosstafa Kazemi, Ramin Javahershenas","doi":"10.3389/fchem.2025.1545252","DOIUrl":"10.3389/fchem.2025.1545252","url":null,"abstract":"<p><p>In the last 10 years, the synthesis of anthracene scaffolds has attracted considerable interest because of their distinctive electronic characteristics and various uses in organic electronics, photovoltaics, and therapeutics. Anthracene, a polycyclic aromatic hydrocarbon, is valued for its lightweight, stability, and electron transport capabilities, making it a key building block in advanced materials. Traditional synthesis methods often face challenges such as low selectivity and harsh conditions. However, recent advancements in transition metal-catalyzed reactions have transformed the field, offering more efficient and versatile approaches. This review examines methodologies utilizing transition metal catalysts like palladium, zinc, indium, cobalt, gold, iridium, rhodium and ruthenium, which have enabled novel synthetic pathways and selective formation of substituted anthracenes through cross-coupling reactions. The function of ligands, including phosphines and N-heterocyclic carbenes, in improving reaction efficiency and selectivity is also examined. The shift towards greener methodologies is noted, with a focus on minimizing waste and reducing toxic reagents. The shift towards greener methodologies is noted, with a focus on minimizing waste and reducing toxic reagents. Several case studies demonstrate the successful application of these techniques, highlighting the structural diversity and functional potential of anthracene derivatives in various applications.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1545252"},"PeriodicalIF":3.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11911921/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143647828","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 analysis of extraction technologies for plant extracts and absolutes.","authors":"Shoutao Cao, Jinchang Liang, Mingguang Chen, Chao Xu, Xiaoqiang Wang, Lei Qiu, Xianyan Zhao, Wenxiao Hu","doi":"10.3389/fchem.2025.1536590","DOIUrl":"10.3389/fchem.2025.1536590","url":null,"abstract":"<p><p>Plant extracts and absolutes have high application value in several industries such as medicine, food, and fragrance. Especially in the field of fragrance, while there is expensive, they are prized by perfumers and provide a rich and lasting aroma. Owing to advancements in extraction technology, their yields have increased and their ingredients have become richer. However, no extraction technology is universal and each extraction technology has its own distinct advantages and disadvantages. Therefore, this review systematically characterizes the extraction technologies for plant extracts and absolutes, including traditional extraction technologies, such as maceration, percolation, reflux, and Soxhlet extraction, and green extraction technologies, such as microwave-assisted, ultrasonic-assisted, pressurized liquid, and supercritical fluid extractions. These extraction technologies are analyzed and compared in terms of their principles, advantages and disadvantages, improvement solutions, and applications. In addition, this review summarizes and compares new green extraction solvents and discusses the practical applications of these advanced extraction methods and solvents from different perspectives.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1536590"},"PeriodicalIF":3.8,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11911331/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143647715","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}