Frontiers in Chemistry最新文献

{"title":"Computational modeling and thermal analysis of magnetized nanofluid flow with physio-chemical interaction and chemical reaction between two non-parallel walls.","authors":"Shahid Sohail, Zahir Shah, Muhammad Rooman, Waris Khan, Mansoor H Alshehri, Narcisa Vrinceanu, Elisabeta Antonescu","doi":"10.3389/fchem.2025.1466356","DOIUrl":"10.3389/fchem.2025.1466356","url":null,"abstract":"<p><p>The study of how energy undergoes changes in physio-chemical interactions involving Al₂O₃ and γ-Al₂O₃ with water and C₂H₆O₂ within converging and diverging channels is of great significance, given its potential applications in today's advanced technology. We have used two types of oxide nanoparticles, namely, Al₂O₃ and γ- Al₂O₃, with water and C₂H₆O₂. The purpose of this study is to investigate an innovative comparative magnetohydrodynamic (MHD) nanofluid flow and heat transport with the impact of thermal radiation on water and ethylene glycol (EG) suspended with Al₂O₃ and γ-Al₂O₃ nanoparticles. A novel comparison of concentration of Al₂O₃-H2O, γ-Al₂O₃-H₂O, and γ Al₂O₃-C₂H₆O₂ nanofluids is investigated under the influence of chemical reactions. The system of nonlinear ordinary differential equations was obtained via a similarity transformation and then solved using the homotopy analysis method (HAM) in Mathematica. The temperature and velocity profiles are obtained numerically for a range of controlling parameter values, including the volume percentage <math><mrow><mi>φ</mi></mrow> </math> of nanomaterials, the magnetic effect parameter M, the radiation parameter Rd, and Eckert number Ec in convergent/divergent channels. The concentration profiles of Al₂O₃-H₂O, γ-Al₂O₃-H₂O, and γ-Al₂O₃-C₂H₆O₂ tri-nanofluids are calculated numerically for governing parameter values, including those accounting for chemical reactions. The investigation's findings indicate that there is greater heat transport in γ-Al₂O₃-C₂H₆O₂ and γ-Al₂O₃-H₂O than in Al₂O₃-H₂O. We have demonstrated that there is good agreement between the current results and those found in the literature for various values of the magnetic field parameter, thermal radiation parameter, and nanoparticle volume fraction.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1466356"},"PeriodicalIF":3.8,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12120668/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144180913","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 in photocatalytic research on decarboxylative trifluoromethylation of trifluoroacetic acid and derivatives.","authors":"Fang-Fang Tan, Zhan-Chao Li","doi":"10.3389/fchem.2025.1602003","DOIUrl":"10.3389/fchem.2025.1602003","url":null,"abstract":"<p><p>Trifluoromethylation stands as a pivotal technology in modern synthetic chemistry, playing an indispensable role in drug design, functional material development, and agrochemical innovation. With the growing emphasis on green chemistry principles, the pursuit of environmentally benign trifluoromethylation strategies has emerged as a critical research frontier. Trifluoroacetic acid (TFA), characterized by its cost-effectiveness, stability, and low toxicity, has become a promising alternative to conventional trifluoromethylation reagents. This review systematically summarizes advancements in photocatalytic decarboxylative trifluoromethylation using TFA and its derivatives over the past decade, focusing on three key activation mechanisms: single-electron transfer (SET), electron donor-acceptor (EDA) complex-mediated pathways, and ligand-to-metal charge transfer (LMCT). This paradigm shift is driven by the intrinsic limitations of conventional thermal decarboxylation, particularly its reliance on harsh conditions and significant environmental burdens. In contrast, photocatalytic strategies enable efficient C-CF₃ bond construction under mild conditions, offering a modular platform for synthesizing fluorinated functional molecules. Strategic research priorities should focus on overcoming fundamental challenges, including but not limited to optimizing photosensitizer catalytic efficiency, establishing regioselective manipulation strategies, and engineering multicomponent tandem reaction systems to achieve trifluoromethylation methodologies under mild conditions. Furthermore, the integration of mechanistic investigations with artificial intelligence-driven reaction prediction will accelerate the advancement of precision trifluoromethylation technologies. This progress is anticipated to provide sustainable synthetic solutions for next-generation fluorinated pharmaceuticals and advanced functional materials, effectively bridging the innovation gap between academic research and industrial implementation.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1602003"},"PeriodicalIF":3.8,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12116483/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144173515","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":"Chronic alcohol intake disrupts cytochrome P450 enzyme activity in alcoholic fatty liver disease: insights into metabolic alterations and therapeutic targets.","authors":"Qian Zhu, Xuefeng Xie, Ling Fang, Cheng Huang, Jun Li","doi":"10.3389/fchem.2025.1509785","DOIUrl":"10.3389/fchem.2025.1509785","url":null,"abstract":"<p><strong>Introduction: </strong>Alcoholic fatty liver disease (AFLD) is a common consequence of chronic alcohol consumption, characterized by lipid accumulation and oxidative stress in the liver. Cytochrome P450 (CYP450) enzymes play essential roles in metabolizing alcohol and other compounds. However, the specific long-term effects of alcohol on these enzymes remain unclear.</p><p><strong>Methods: </strong>This study the examines influence of prolonged ethanol exposure on CYP450 activity and expression in AFLD using a rat model. Key enzymes such as CYP2E1, CYP2D6, and CYP3A1 were assessed in relation to lipid accumulation and oxidative stress.</p><p><strong>Results: </strong>Significant alterations were identified in the expression and activity of CYP2E1, CYP2D6, and CYP3A1, which were associated with increased lipid accumulation and oxidative stress in the liver. Additionally, the expression of P-glycoprotein (P-gp) was elevated, suggesting that chronic alcohol intake may impact drug transport and excretion.</p><p><strong>Discussion: </strong>These findings provide new insights into the molecular mechanisms of AFLD and highlight the potential of CYP450 modulation as a therapeutic target. By elucidating how long-term ethanol exposure disrupts hepatic CYP450 enzyme profiles, this research lays the groundwork for developing personalized therapeutic strategies to improve outcomes for patients with AFLD.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1509785"},"PeriodicalIF":3.8,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12106329/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144157468","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 of nifedipine isosteres: an integrated approach to the design, synthesis, and biological assessment of calcium channel blockers.","authors":"Yasser M Zohny, Samir M Awad, Omar Alsaidan, Maha A Rabie","doi":"10.3389/fchem.2025.1581037","DOIUrl":"10.3389/fchem.2025.1581037","url":null,"abstract":"<p><p>This study reports the synthesis of a series of calcium channel blockers via Biginelli's reaction. The core dihydropyridine (DHP) scaffold, an isostere of nifedipine, was synthesized using three aldehydes incorporated with trifluoromethyl (-CF₃) substitutions at the ortho, meta, and para positions. The resulting series <b>(4a-c</b> to <b>9a-c)</b> was evaluated for antihypertensive and calcium channel-blocking activities in male and female rats, administered intraperitoneally. Among the synthesized compounds, the ortho-substituted derivatives (<b>4a</b>, <b>7a</b>, <b>8a</b>, and <b>9a</b>) demonstrated the highest antihypertensive activity, exhibiting approximately 30% efficacy relative to nifedipine. These compounds also displayed IC₅₀ values comparable to nifedipine and were further assessed for binding affinity with 6M7H and 4MS2 through molecular docking studies. The final DHP derivatives were amides, synthesized through reactions with aniline, 4-methylaniline, and 4-nitroaniline. Notably, compound <b>9a</b> exhibited the highest docking score against both tested receptor proteins, highlighting its potential for further investigation.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1581037"},"PeriodicalIF":3.8,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12104290/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144149845","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":"Identification of novel potential hypoxia-inducible factor-1α inhibitors through machine learning and computational simulations.","authors":"Yuxiang He, Shuning Diao, Shengzhen Hou, Taiying Li, Wenhui Meng, Jinping Zhang","doi":"10.3389/fchem.2025.1585882","DOIUrl":"10.3389/fchem.2025.1585882","url":null,"abstract":"<p><strong>Introduction: </strong>Hypoxia-inducible factor-1α (HIF-1α) has become a significant therapeutic target for breast cancer and other cancers by regulating the expression of downstream genes such as erythropoietin, thereby improving cell survival in hypoxic conditions.</p><p><strong>Methods: </strong>We jointly applied a multistage screening system encompassing machine learning, molecular docking, and molecular dynamics simulations to conduct virtual screening of the \"Traditional Chinese Medicine Monomer Library\" for potential HIF-1α inhibitors. The virtual screening was conducted in three sequential stages, applying the following selection criteria sequentially: an activity prediction score greater than or equal to 0.8, a stronger binding affinity, and an MM-PBSA binding free energy lower than the reference compound.</p><p><strong>Results and discussion: </strong>We retrieved 361 compounds with HIF-1α inhibitory activity data from the ChEMBL database for the construction and evaluation of machine learning models. Among the six constructed models, the random forest model based on RDKit molecular descriptor with the optimal comprehensive performance was employed for virtual screening. Ultimately, four compounds were selected for binding mode analyses and 100 ns molecular dynamics simulations. The results showed that the compounds Arnidiol and Epifriedelanol exhibit the most stable interactions with the HIF-1α protein, which can serve as potential HIF-1α inhibitors for future investigations.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1585882"},"PeriodicalIF":3.8,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12104167/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144149846","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":"Engineering high-performance CTAB-functionalized magnesium silicate nano-adsorbent for efficient removal of Cd²⁺, Co²⁺, and Cu²⁺ from single-metal aqueous solutions.","authors":"Marwa H Shemy, Reham A Mohamed, Ahmed A Abdel-Khalek, Haifa A Alqhtani, Wail Al Zoubi, Mostafa R Abukhadra","doi":"10.3389/fchem.2025.1583305","DOIUrl":"10.3389/fchem.2025.1583305","url":null,"abstract":"<p><p>The development of highly efficient, recyclable adsorbents for heavy metal remediation remains a critical challenge in environmental engineering. This study introduces a novel cetyltrimethylammonium bromide-functionalized magnesium silicate (CTAB/MS) nano-adsorbent was synthesized through a multi-step surface modification of serpentinite involving intercalation with dimethyl sulfoxide, methanol treatment, and CTAB incorporation. The resulting nanostructure was extensively characterized and applied for the removal of cadmium (Cd²⁺), cobalt (Co²⁺), and copper (Cu²⁺) ions from contaminated water. The characterization findings confirmed significant morphological and structural modifications, including enhanced surface area, functional group availability, and mesoporosity, which contributed to enhanced adsorption performance. The kinetic modeling confirmed that the process predominantly followed a pseudo-first-order model, suggesting that rapid physisorption mechanisms controlled the initial adsorption phase. Equilibrium studies revealed that adsorption followed the Langmuir isotherm model, indicating monolayer adsorption on homogeneous active sites, with maximum adsorption capacities of 491.9 mg/g (Cd²⁺), 481.8 mg/g (Co²⁺), and 434.3 mg/g (Cu²⁺) at 303 K. Furthermore, statistical physics-based isotherm model incorporating steric and energetic parameters provided deeper mechanistic insights. The adsorption energy (ΔE) values remained below 12.66 kJ/mol, confirming a predominantly physical adsorption process, while thermodynamic analysis indicated an exothermic and spontaneous nature, as evidenced by negative free enthalpy (G) and internal energy (E_int) values. The recyclability assessment demonstrated that CTAB/MS retained over 70% of its adsorption efficiency after five consecutive regeneration cycles, underscoring its long-term applicability in water treatment. This highlights the potential of CTAB/MS as an advanced, cost-effective, and sustainable solution for large-scale water purification.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1583305"},"PeriodicalIF":3.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12095273/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144127084","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 innovative nanofibers containing Cobalt-MOF: a dual-action solution for microbial and chemical wastewater contamination.","authors":"Safar M Alqahtani, Dharmesh Sur, Ali Altharawi, R Roopashree, Ahmed Hussein Zwamel, Taibah Aldakhil","doi":"10.3389/fchem.2025.1584064","DOIUrl":"10.3389/fchem.2025.1584064","url":null,"abstract":"<p><p>Today, wastewater treatment is essential and inevitable due to the water crisis caused by climate change and population growth. Although numerous methods and synthetic compounds have been successful in practical and laboratory applications, developing novel multifunctional compounds remains of interest to scientists. For this purpose, a new nanofiber containing Cobalt-MOF (metal-organic framework), polyvinyl alcohol (PVA), and polyvinyl pyrrolidone (PVP), which are known environmentally friendly polymers, was synthesized. After characterization and structure determination, the nanofiber was investigated for its ability to adsorb Congo Red dye and inhibit known microbial species in wastewater. This study showed that 91% of the 400 mg/L Congo red solution was absorbed by 0.06 g/L of the synthesized Cobalt-MOF/PVA-PVP Nanofibers at 1 h. Additionally, seven well-known strains (including <i>Aeromonas hydrophila</i>, <i>Legionella pneumophila</i>, <i>Mycobacterium tuberculosis</i>, <i>Salmonella enterica</i>, <i>Pseudomonas aeruginosa</i>, <i>Escherichia coli</i>, and <i>Giardia lamblia</i>) in wastewater were inhibited (with MIC of 8 μg/mL to 64 μg/mL) to the extent that some antibiotics could not affect them. This performance of the newly synthesized nanofiber can be attributed to its physical, chemical, and structural characteristics, such as compounds with biological properties present in its structure, as well as its high specific surface area. Therefore, researching and synthesizing similar compounds using the method presented in this study can lead to their development and application in wastewater treatment processes.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1584064"},"PeriodicalIF":3.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12095305/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144127052","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":"Mechanism of hedysari radix praeparata cum melle and curcumae rhizoma herb pair in colitis-associated colorectal cancer through the MAPK/NF-κB signaling pathway: an investigation <i>in vivo</i> and <i>in vitro</i>.","authors":"Ting Liu, Yugui Zhang, Feiyun Gao, Zhuanhong Zhang, Maomao Wang, Cui Ma, Yanjun Wang, Dingcai Ma, Zhe Wang, Xingke Yan, Yuefeng Li","doi":"10.3389/fchem.2025.1551722","DOIUrl":"10.3389/fchem.2025.1551722","url":null,"abstract":"<p><strong>Introduction: </strong>Astragali Radix (AR) - Curcumae Rhizoma (vinegar processed, CR) herb pair was recorded in 'YIXUE ZHONGZHONG CANXILU' to treat colitis-associated colorectal cancer (CAC). Hedysari Radix (HR) was categorized under the AR entry in 'SHENNONG BENCAO JING'. HR is still an alternative to AR paired with CR clinically in northwest China. Hedysari Radix Praeparata Cum Melle (HRPCM) is a product that HR fries with honey to enhance the therapeutic effect. However, the mechanism of HRPCM paired with CR (HRCR) in CAC needs to be further elucidated.</p><p><strong>Methods: </strong>HRCR-MIAS were prepared using the eversion intestinal sac method. UHPLC Q-Exactive-MS investigated the compositions in HRCR-MIAS. Then, the mechanism of HRCR in CAC mice was predicted based on network pharmacology analysis in combination with the compositions in HRCR-MIAS. The pharmacodynamic effects of HRCR-MIAS for SW620 colon cancer cells were invested in vitro. The efficacies of HRCR low-, middle-, and high-dose groups (HRCR-L, 3.413 g/kg; HRCR-M, 6.825 g/kg; HRCR-H, 13.650 g/kg) in CAC mice were explored. Enzyme-linked immunosorbent assay (ELISA) kits were employed to assay The inflammatory factors levels, like IL-1β, IL-6, IL-10, and TNF-α in serum. The expressions of the intestinal permeability proteins, such as Claudin-1, Occludin, and ZO-1, were detected via immunohistochemical (IHC) analysis. Finally, the predicted signalling was verified by Western blot (WB).</p><p><strong>Results: </strong>855 common components were identified in HRCR and HRCR-MIAS, and 25 specific components in HRCR-MIAS were pointed out. Based on network pharmacology analysis, the inflammatory response and the cross-linked MAPK signalling and NF-kB signalling were predicted to be the main reasons for HRCR in CAC. HRCR-MIAS inhibited the proliferation, induced apoptosis, regulated the cell cycle progression, and restrained the SW620 cells' ability to migrate and invade in vitro. The outcomes of the WB experiment exhibited that HRCR-MIAS inhibited the expression of key proteins such as MEKK1, RAS, ERK, IKB and NF-kB in the MAPK/NF-kB signalling pathway of SW620 cells. The study in vivo found that the different doses of HRCR recovered the loss of body weight, the shortened colon length, the increased tumour counts, the abnormal changes in spleen and thymus indices, the colonic lesions, the unbalanced inflammatory factors levels like IL-10, IL-6, IL-1β, and TNF-α in serum, and the down-regulated intestinal permeability proteins such as Claudin-1, Occludin, and ZO-1. Experimental validation by WB confirmed that HRCR inhibited the expression of the key proteins, including MEKK1 RAS, ERK, IKB, and NF-kB, in the MAPK/NF-kB signalling in CAC mice.</p><p><strong>Discussion: </strong>HRCR not only suppresses the process of colonic inflammation and improves intestinal permeability but also relieves CAC by inhibiting the activated MAPK/NF-kB signalling cascade to alleviate CAC.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1551722"},"PeriodicalIF":3.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12095293/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144127051","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":"Discovery of a novel binding pocket in PPARγ for partial agonists: structure-based virtual screening identifies ginsenoside Rg5 as a partial agonist promoting beige adipogenesis.","authors":"Zhen Wang, Kexin Shui, Zehui Zhang, Yihan Chen, Nanfei Yang, Shiliang Ji, Pingping Shen, Qiang Tian","doi":"10.3389/fchem.2025.1579445","DOIUrl":"10.3389/fchem.2025.1579445","url":null,"abstract":"<p><p>Peroxisome proliferator-activated receptor gamma (PPARγ) is a key target for metabolic disorders that contribute to obesity and type 2 diabetes mellitus (T2DM). However, full agonists such as thiazolidinediones (TZDs) have limitations in terms of side effects. Selective PPARγ modulators (SPPARγMs) that target alternative binding pockets offer the potential for safer partial agonists. Here, we employed six computational algorithms (Fpocket, DeepSite, CavityPlus, DoGSiteScorer, CASTpFold, POCASA) to identify a novel allosteric pocket (pocket 6-5) in the PPARγ ligand-binding domain (LBD), localized at the helix 3 (H3), helix 2 (H2), helix 2'(H2'), and β-sheet interface. A virtual screening of 4,097 natural compounds from traditional Chinese medicine (TCM) libraries was conducted, which led to the identification of ginsenoside Rg5 (TWSZ-5) as a top hit. Molecular docking and molecular dynamics (MD) dynamics revealed TWSZ-5 stabilizes pocket 6-5 through hydrogen bonds with Ser342, Gln345, Lys261, and Lys263. TWSZ-5 promoted beige adipocyte differentiation in adipose-derived stem cells (ADSCs) <i>in vitro</i>, upregulating Ucp1, Prdm16, Cpt1α, and Pgc1α. The present study identifies TWSZ-5 as a novel SPPARγM that utilizes an allosteric binding pocket to enhance thermogenesis while mitigating adverse effects. These findings emphasize the potential of TCM derivatives and structure-based screening strategies to develop safer antidiabetic therapies with precision pharmacology.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1579445"},"PeriodicalIF":3.8,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12095147/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144127083","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":"Two-dimensional coronene fractals: modified reverse degree indices, comparative analysis of information entropy and predictive modeling of spectral properties.","authors":"A R Abul Kalaam, A Berin Greeni","doi":"10.3389/fchem.2025.1588942","DOIUrl":"10.3389/fchem.2025.1588942","url":null,"abstract":"<p><p>Topological characterization through graph-theoretical methods translates chemical and structural data into quantitative values that represent the molecular system. Our research explores the use of topological indices to study fractal structures. Molecular fractals are complex geometric configurations that exhibit self-similarity at different levels and systematically formed by repeating a fundamental unit. This study focuses on coronene-based molecular fractals, where coronene, a benzenoid molecule with a symmetrical graphite-like structure, finds applications in organic semiconductors, sensors, and molecular electronics, due to its unique electronic and optical properties. Additionally, information entropy is employed to evaluate and compare the structural complexities of coronene fractals. Spectra-based energetic properties such as total <math><mrow><mi>π</mi></mrow> </math> -electron energy, HOMO-LUMO energy gaps, spectral diameter, delocalization and resonance energies are calculated to assess their kinetic and thermodynamic stability. Furthermore, predictive models are provided for estimating spectral characteristics across higher-dimensional coronene fractal structures.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1588942"},"PeriodicalIF":3.8,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12089088/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144110424","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}