Frontiers in Chemistry最新文献

{"title":"Editorial: Intermolecular interaction studies in binary and higher order liquid mixtures, ionic liquids and deep eutectic solvents based systems.","authors":"Ranjan Dey","doi":"10.3389/fchem.2025.1577620","DOIUrl":"https://doi.org/10.3389/fchem.2025.1577620","url":null,"abstract":"","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1577620"},"PeriodicalIF":3.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11959074/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763349","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":"Predictive modeling of molecular interaction energies using topological and spectral entropies of zeolite AWW.","authors":"Pancras Peter, Joseph Clement, Micheal Arockiaraj, Kavin Jacob","doi":"10.3389/fchem.2025.1543588","DOIUrl":"https://doi.org/10.3389/fchem.2025.1543588","url":null,"abstract":"<p><p>Zeolites are extremely massive mineral crystals with complex frameworks, composed of internal porous structures with channels and cages. Open-framework aluminophosphates (AlPOs) are a significant class of inorganic crystalline compounds known for their diverse properties. Our study focuses on the topological aspects of zeolite frameworks using graph theoretical techniques, providing insights into computational chemistry. In this article, we compute various degree-based topological indices, information entropy, and spectral entropies of zeolite AWW using the bond partitioning approach to assess the complexity of the framework. Additionally, we present the HOMO-LUMO gap measures to evaluate the global chemical descriptors using the eigenvalues of the adjacency matrix of zeolite structures. Furthermore, we developed exponential and polynomial regression models using the obtained information entropy and spectral values to predict various potential energies of the framework. Based on the outcomes of the study, we infer that the information entropies and spectral value have a significant relationship with the potential energies.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1543588"},"PeriodicalIF":3.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11959045/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763353","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":"Composite nanoparticle-based vesicles achieve enhanced delivery effects of the natural plant extract of the root, stem, and fruit.","authors":"Xiaodong Zhuang, Ting Ma, Risheng Liu, Xingyue Fang, Liangjiu Huang","doi":"10.3389/fchem.2025.1552298","DOIUrl":"10.3389/fchem.2025.1552298","url":null,"abstract":"<p><p>The extract of medicinal plants is increasingly popular around the whole world due to its attractive therapeutic effects. However, the bioavailability of the extract of bioactive compounds was barely satisfactory due to its easily deactivated and untargeted properties. The use of nanotechnology to develop novel carrier delivery techniques for bioactive extracts has been proven to have significant potential and provides an amazing improvement in the therapeutic effect. Calcium carbonate nanoparticles (CaCO₃ NPs), as representative biodegradable materials, are well recognized as environmentally responsive delivery vehicles for disease treatment. In this study, extracts of the root of ginseng, the fruit of <i>Alpinia oxyphylla</i> Miq., and the stem of <i>Millettia speciosa</i> Champ. were developed as a CaCO₃ nanoparticle loading drug. All of the three composite nanoparticles exhibited spherical shapes with a narrow size distribution. Notably, the ginseng extract-loaded CaCO₃ NPs hold a relatively higher entrapment efficiency of up to 55.2% ± 6.7% and excellent release performance under acidic conditions (pH = 5.5). Moreover, intravenous injection of ginseng CaCO₃ NPs resulted in significantly enhanced therapeutic effects in the treatment of glioma. The results demonstrate that CaCO₃-based composite nanoparticles are ideal for the delivery of plant extracts, and the systems are expected to be effective against various types of diseases in the future.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1552298"},"PeriodicalIF":3.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11955615/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751877","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":"Iridoid glycoside dimers from fruits of <i>Cornus officinalis</i> and their anti-inflammatory activity.","authors":"Ying-Chu Shi, Yu-Xin Yu, Jiu-Xia Gao, Xin Wang, Xiao-Ya Shang, Jia Xu","doi":"10.3389/fchem.2025.1558075","DOIUrl":"10.3389/fchem.2025.1558075","url":null,"abstract":"<p><p>A bioassay-guided phytochemical study of the fruits of <i>Cornus officinalis</i> led to the isolation of six new iridoid glycoside dimers, named corndiridoside A-F (<b>1-6</b>), along with 11 analogs (<b>7-17</b>). The structure of these dimers was elucidated using HRESIMS, 1D and 2D NMR, IR, and UV spectra, as well as literature comparisons. The anti-inflammatory activity of all compounds was evaluated, revealing a significant inhibitory effect on all dimers on the production of NO in LPS-stimulated RAW 264.7 cells at concentrations of 25 and 50 μM. Of the six, compounds <b>2</b> and <b>3</b> showed the strongest anti-inflammatory activity.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1558075"},"PeriodicalIF":3.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11955624/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751857","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":"Investigating intermolecular interactions among CO₂, water and PEEK-ionene membrane using cryo ToF-SIMS and isotopic labeling.","authors":"Jennifer Yao, Jeffrey A Dhas, Lyndi E Strange, Jason E Bara, Sudhir Ravula, Eric D Walter, Ying Chen, David J Heldebrant, Zihua Zhu","doi":"10.3389/fchem.2025.1564084","DOIUrl":"10.3389/fchem.2025.1564084","url":null,"abstract":"<p><p>Cryogenic time-of-flight secondary ion mass spectrometry (cryo ToF-SIMS) has emerged as a powerful tool for investigating molecular interactions, speciation, and dynamics in materials for CO₂ capture. In this study, we apply cryo ToF-SIMS to probe interactions between CO₂, water, and PEEK-ionene membranes-a promising material for direct CO₂ capture due to its selectivity, durability, and efficiency. Despite this potential, the mechanisms governing CO₂ diffusion and the influence of water vapor on CO₂ behavior remain unclear. To address this, we loaded PEEK-ionene membranes with ¹³CO₂ and D₂O and employed cryo ToF-SIMS to visualize the 3D distribution of CO₂ and water within the membrane. While prior studies suggest that ¹³CO₂ is absorbed under ambient conditions, our cryo ToF-SIMS analysis revealed no enhancement of the ¹³C/¹²C ratio, suggesting weak CO₂-membrane interactions. As a result, CO₂ vaporizes even at low temperatures (-140°C) under vacuum conditions. In contrast, D₂O displayed a relatively homogeneous distribution in the membrane, suggesting stronger water-membrane interactions via hydrogen bonding (18-20 kJ/mol). Interestingly, CO₂ was not detected in D₂O-loaded membranes, indicating minimal interference from water vapor on CO₂ diffusion. As a comparison, the cryo ToF-SIMS data show that ¹³CO₂ can readily react with a basic Na₂CO₃ aqueous solution to form NaH¹³CO₃. These findings demonstrate cryo ToF-SIMS as a critical technique for understanding gas-water-membrane interactions, offering insights for membrane functionalization to improve CO₂ capture efficiency.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1564084"},"PeriodicalIF":3.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11949930/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751889","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 the structural characterization and pharmacological activity of Salvia miltiorrhiza polysaccharides.","authors":"Ke Yang, Yi-Jun Liu, Jia-Ning Zhang, Ya-Jing Chen, Jian Yang, Jun-Ping Xiao, Han-Bin Lin, Hong-Jun Yang","doi":"10.3389/fchem.2025.1492533","DOIUrl":"10.3389/fchem.2025.1492533","url":null,"abstract":"<p><strong>Background: </strong><i>Salvia miltiorrhiza</i> Bunge is the dried root and rhizome of <i>Salvia miltiorrhiza</i> Bunge, a labiatae plant. <i>Salvia miltiorrhiza</i> polysaccharide (SMP) is the main active component of <i>Salvia miltiorrhiza</i> Bunge. The extraction methods of SMP mainly include water extraction, ultrasonic extraction, enzyme extraction, microwave-assisted extraction and acid-base extraction. It is mainly composed of glucose, arabinose, rhamnose, galactose and other monosaccharides. SMP has a variety of biological activities, including immune regulation, anti-tum, anti-oxidation, myocardial protection, liver protection and so on.</p><p><strong>Purpose: </strong><i>Salvia miltiorrhiza</i> polysaccharide is widely used in nutraceuticals and pharmaceuticals, and has high research value. Natural polysaccharides are non-toxic, soluble in water, and have a wide range of biological activities, so they have broad research prospects.</p><p><strong>Methods: </strong>The data was collected using different online resources including PubMed, Google Scholar, and Web of Science using keywords given below.</p><p><strong>Results: </strong>In the past decades, various reports have shown that the pharmacological activities of <i>Salvia miltiorrhiza</i> polysaccharides have good effects, and the side effects are small.</p><p><strong>Conclusion: </strong>This paper summarizes the extraction and purification methods, molecular weight, monosaccharide composition, glycosidic linkage, pharmacological activity, toxicity, product development, clinical research and other contents of <i>Salvia miltiorrhiza</i> polysaccharides in recent years, providing a theoretical basis for further study of <i>Salvia miltiorrhiza</i> polysaccharides.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1492533"},"PeriodicalIF":3.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11949878/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143751875","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":"Cytochrome \"nanowires\" are physically limited to sub-picoamp currents that suffice for cellular respiration.","authors":"Matthew J Guberman-Pfeffer, Caleb L Herron","doi":"10.3389/fchem.2025.1549441","DOIUrl":"10.3389/fchem.2025.1549441","url":null,"abstract":"<p><p>Mineral-respiring microorganisms from hydrothermal vents to terrestrial soils express filaments that electrically connect intracellular respiration to extracellular geochemistry. Filaments dubbed \"cytochrome nanowires\" (CNs) have been resolved by CryoEM, but whether they are the two-decades-long sought-after physiological \"nanowires\" remains unproven. To assess their functional competence, we analyzed biological redox conduction in all CNs by computing driving forces in the presence of redox anti-cooperativities, reorganization energies with electronic polarizability, and Marcus rates for diffusive and protein-limited flux models. The chain of heme cofactors in any CN must be densely packed to realize weak (≤0.01 eV) electronic coupling for electron transfer, as evidenced by a single Soret band produced from coincidental absorptions on multiple hemes. Dense packing, in turn, has three consequences: (1) limited driving forces (≤|0.3| eV) due to shared electrostatic microenvironments, (2) strong (≤0.12 eV) redox anti-cooperativities that would accentuate the free energy landscape if the linear heme arrangement did not dictate a contra-thermodynamic oxidation order, and (3) an entropic penalty that is offset by thioether 'tethers' of the hemes to the protein backbone. These linkages physically necessitate the rate-throttling T-stacked motif (10-fold slower than the other highly conserved slip-stacked motif). If the sequence of slip- and T-stacked hemes in the CNs had the fastest known nanosecond rates at every step, a micron-long filament would carry a diffusive 0.02 pA current at a physiological 0.1 V, or a protein-limited current of 0.2 pA. Actual CNs have sub-optimal (≤10²-fold lower), but sufficient conductivities for cellular respiration, with at most thousands of filaments needed for total cellular metabolic flux. Reported conductivities once used to argue for metallic-like pili against the cytochrome hypothesis and now attributed to CNs remain inconsistent by 10²-10⁵-fold with the physical constraints on biological redox conduction through multiheme architectures.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1549441"},"PeriodicalIF":3.8,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11936953/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143718122","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 shared therapeutic targets for Alzheimer's disease and glioblastoma using network pharmacology and protein-protein interaction approach.","authors":"Sushma Pradeep, M R Sai Chakith, S R Sindhushree, Pruthvish Reddy, Esther Sushmitha, Madhusudan N Purohit, Divya Suresh, Nanjunda Swamy Shivananju, Ekaterina Silina, Natalia Manturova, Victor Stupin, Shiva Prasad Kollur, Chandan Shivamallu, Raghu Ram Achar","doi":"10.3389/fchem.2025.1549186","DOIUrl":"10.3389/fchem.2025.1549186","url":null,"abstract":"<p><strong>Background: </strong>Alzheimer's disease (AD) and glioblastoma (GBM) are complex neurological disorders with distinct pathologies but overlapping molecular mechanisms, including neuroinflammation, oxidative stress, and dysregulated signaling pathways. Despite significant advancements in research, effective therapies targeting both conditions remain elusive. Identifying shared molecular targets and potential therapeutic agents could offer novel treatment strategies for these disorders.</p><p><strong>Methodology: </strong>The study employs an integrative network pharmacology approach to explore the therapeutic potential of bioactive compounds from <i>Eclipta alba</i>, a medicinal herb known for its neuroprotective and anti-inflammatory properties. A systematic methodology was adopted, starting with network pharmacology analysis using STRING and DisGeNET databases, which identified 617 common genes associated with AD and GBM. Among these, key hub genes-TP53, STAT3, AKT1, and IL6-were prioritized using Cytoscape for network visualization and analysis.</p><p><strong>Results: </strong>Molecular docking studies were conducted using PyRx software to assess the binding interactions of 26 phytochemicals from Eclipta alba against the identified target genes. Luteolin exhibited the highest binding affinity to IL6 (-7.8 kcal/mol), forming stable hydrogen bonds and hydrophobic interactions. To further validate this interaction, molecular dynamics simulations (MDS) were performed using GROMACS, confirming the stability of the Luteolin-IL6 complex. Additionally, MM-PBSA binding energy calculations using AmberTools (-145.44 kJ/mol) provided further evidence of a strong and stable interaction. Pharmacokinetic and toxicity evaluations, conducted using SwissADME and pkCSM, highlighted luteolin's favorable drug-like properties, including good bioavailability and low toxicity. These findings suggest that luteolin may serve as a promising multi-target therapeutic agent for AD and GBM by modulating key pathological pathways.</p><p><strong>Conclusion: </strong>The present study provides a strong computational foundation for further <i>in vitro</i> and <i>in vivo</i> validation. The results highlight the potential of luteolin in developing dual-target treatment strategies for neurodegenerative and oncological disorders, offering new avenues for therapeutic advancements.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1549186"},"PeriodicalIF":3.8,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11938128/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143718123","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":"Computation of domination degree-based topological indices using python and QSPR analysis of physicochemical and ADMET properties for heart disease drugs.","authors":"Geethu Kuriachan, A Parthiban","doi":"10.3389/fchem.2025.1536199","DOIUrl":"10.3389/fchem.2025.1536199","url":null,"abstract":"<p><p>Heart disease is a leading cause of death worldwide, highlighting the need for effective treatments for hypertension, arrhythmias, and high cholesterol. This study applies chemical graph theory to analyze the properties of seventeen heart disease drugs by evaluating minimal dominating sets and counting node appearances in these sets. Using Python, six domination degree-based topological indices from the <math> <mrow> <msub><mrow><mi>ϕ</mi></mrow> <mrow><mi>d</mi></mrow> </msub> </mrow> </math> -polynomial are computed. Regression analysis, including curvilinear and multilinear models, identified correlations between these indices and the physicochemical and ADMET properties of these drugs. QSPR models are developed to assess the ability of these indices to predict key properties, offering insights into their effectiveness for drug design.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1536199"},"PeriodicalIF":3.8,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11937137/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143718015","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>Camellia sinensis</i> phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: <i>in vitro</i> and <i>in silico</i> insights.","authors":"Farouk Boudou, Amal Belakredar, Ahcene Keziz, Huda Alsaeedi, David Cornu, Mikhael Bechelany, Ahmed Barhoum","doi":"10.3389/fchem.2025.1555574","DOIUrl":"10.3389/fchem.2025.1555574","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Background: &lt;/strong&gt;&lt;i&gt;Camellia sinensis&lt;/i&gt; extracts have a rich phytochemical profile and therapeutic properties. The plant contains bioactive compounds, such as catechins, flavonoids, and phenolic acids, which are associated with various health benefits, including antioxidant, anti-inflammatory, and anticancer activities.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Aim: &lt;/strong&gt;To investigate the bioactive potential of a &lt;i&gt;Camellia sinensis&lt;/i&gt; extract, particularly its antibacterial activity against Gram-positive and Gram-negative bacteria and its drug-like properties.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Method: &lt;/strong&gt;Phenolic compounds in &lt;i&gt;C. sinensis&lt;/i&gt; extract were identified and quantified using high-performance liquid chromatography (&lt;i&gt;HPLC&lt;/i&gt;). Its antibacterial activity was assessed against both Gram-positive (&lt;i&gt;Staphylococcus aureus&lt;/i&gt;) and Gram-negative bacteria (&lt;i&gt;Pseudomonas aeruginosa&lt;/i&gt; and &lt;i&gt;Escherichia coli&lt;/i&gt;). Drug-likeness, toxicity, and molecular properties of the identified compounds were investigated using computational approaches. Additionally, binding affinities of selected compounds were predicted via molecular docking to elucidate potential antibacterial mechanisms.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;&lt;i&gt;HPLC&lt;/i&gt; identified caffeic acid (10.32 mg/g), epigallocatechin gallate (&lt;i&gt;EGCG&lt;/i&gt;, 8.74 mg/g), syringic acid (6.21 mg/g), and quercetin (15.29 mg/g). Antibacterial activity testing revealed inhibition zones ranging from 10.62 mm for Gram-negative &lt;i&gt;E. coli&lt;/i&gt; to 18.65 mm for Gram-positive &lt;i&gt;S. aureus&lt;/i&gt;, comparable to gentamicin (19.42 mm). Molecular docking predicted that &lt;i&gt;EGCG&lt;/i&gt; (-9.8 kcal/mol) was the most potent compound against Gram-negative &lt;i&gt;P. aeruginosa&lt;/i&gt; RNase PH, followed by quercetin (-8.7 kcal/mol). Drug-likeness modeling indicated favorable profiles for most compounds, although &lt;i&gt;EGCG&lt;/i&gt; violated Lipinski's rule due to its molecular weight (458.4 g/mol). Density Functional Theory analysis revealed significant variations in electronic properties among the selected compounds, with quercetin exhibiting the smallest HOMO-LUMO gap (2.31 eV), suggesting high reactivity. MD simulations confirmed the stability of the &lt;i&gt;EGCG&lt;/i&gt;-protein complex, with RMSD values (∼2.5-3.0 Å), reduced RMSF at key residues, and stable Rg (∼18-20 Å).&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Discussion: &lt;/strong&gt;The results highlight that &lt;i&gt;C. sinensis&lt;/i&gt; is a valuable source of bioactive phenolic compounds with promising antibacterial properties against both Gram-positive and Gram-negative bacteria, particularly &lt;i&gt;EGCG&lt;/i&gt;. Quercetin, the most abundant compound, showed better chemical stability (higher HOMO-LUMO gap), but its lower binding affinity suggests that &lt;i&gt;EGCG&lt;/i&gt; is a more effective therapeutic candidate. Moreover, the antibacterial activity of these compounds positions them as potential alternatives to conventional antibiotics. Future research should focus on &lt;i&gt;in vivo&lt;/i&gt; validation, structure-activity optimization, and formulation development to improv","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"13 ","pages":"1555574"},"PeriodicalIF":3.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11932987/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143708219","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}