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Melt-Processed AgNP-LDPE Nanocomposites with Balanced Antimicrobial and Mechanical Performance for Livestock-Farming Applications 熔体加工AgNP-LDPE纳米复合材料,具有平衡的抗菌和机械性能,用于畜牧业
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-16 DOI: 10.1021/acsomega.6c08630
Supa Wirasate, Boontarika Juntanupong, Panida Chanapiwat, Natharin Ngamwongsatit, Kampon Kaeoket, Kalyanee Sirisinha
{"title":"Melt-Processed AgNP-LDPE Nanocomposites with Balanced Antimicrobial and Mechanical Performance for Livestock-Farming Applications","authors":"Supa Wirasate,&nbsp;Boontarika Juntanupong,&nbsp;Panida Chanapiwat,&nbsp;Natharin Ngamwongsatit,&nbsp;Kampon Kaeoket,&nbsp;Kalyanee Sirisinha","doi":"10.1021/acsomega.6c08630","DOIUrl":"https://doi.org/10.1021/acsomega.6c08630","url":null,"abstract":"<p>Bacterial contamination in livestock-farming and reproductive-managementenvironments creates a need for antimicrobial polymer materials withreliable processability, mechanical performance, and application-relatedcompatibility. In this study, poly(vinylpyrrolidone) (PVP)-stabilizedsilver nanoparticles (AgNPs) were synthesized and incorporated intolow-density polyethylene (LDPE) using a masterbatch-based melt-processingapproach. AgNP formation was confirmed by UV–vis spectroscopy,TEM, and FTIR. The synthesized AgNPs showed antimicrobial activityagainst bacterial isolates from boar semen and sow vaginal discharge,and time-kill analysis demonstrated time- and dose-dependent bacterialinhibition. A 25 kg AgNP-rich LDPE masterbatch was prepared by industrial-scaleextrusion, and diluted to produce the AgNP-LDPE nanocomposites containing50, 100, and 500 ppm AgNPs. The nanocomposites were evaluated in termsof Ag distribution, mechanical properties, thermal behavior, Ag<sup>+</sup> release, antibacterial activity, boar semen quality, andfertility performance in sows. Loadings of 50 and 100 ppm maintainedor improved tensile performance, whereas 500 ppm reduced tensile strengthand ductility. The 50 and 100 ppm nanocomposites exhibited progressiveAg<sup>+</sup> release and strong antibacterial activity against <em>Escherichia coli</em>, <em>Staphylococcus aureus</em>, and <em>Pseudomonas aeruginosa</em>. Thesemen tubes containing 50 and 100 ppm AgNPs showed no significantadverse effects on sperm motility, progressive motility, pregnancyrate, or farrowing rate. These results identify 50–100 ppmas an effective loading range for melt-processed AgNP-LDPE nanocompositeswith balanced antimicrobial performance, mechanical properties, andapplication-related compatibility for livestock-farming applications.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"67461–67473"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of Atomically Precise Pt1Ag34 Bimetallic Nanoclusters and Their Catalytic Performance in the Thermal Decomposition of Ammonium Perchlorate 原子精密Pt1Ag34双金属纳米团簇的合成及其对高氯酸铵热分解的催化性能
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-19 DOI: 10.1021/acsomega.6c07753
Manman Zhou, Nengmei Deng, Jun Zhao, Xucheng Fu
{"title":"Synthesis of Atomically Precise Pt1Ag34 Bimetallic Nanoclusters and Their Catalytic Performance in the Thermal Decomposition of Ammonium Perchlorate","authors":"Manman Zhou,&nbsp;Nengmei Deng,&nbsp;Jun Zhao,&nbsp;Xucheng Fu","doi":"10.1021/acsomega.6c07753","DOIUrl":"https://doi.org/10.1021/acsomega.6c07753","url":null,"abstract":"<p>Exploring the potential applications of metal nanoclustersis ofgreat significance. In this study, we synthesized and characterizedPt<sub>1</sub>Ag<sub>34</sub>(C<sub>21</sub>H<sub>21</sub>O<sub>3</sub>P)<sub>8</sub>(C<sub>6</sub>F<sub>5</sub>S)<sub>24</sub> (Pt<sub>1</sub>Ag<sub>34</sub>) nanocluster by single-crystal X-ray diffraction,which was capped by mercaptans and phosphine ligands. We applied Pt<sub>1</sub>Ag<sub>34</sub> to the thermal decomposition of ammonium perchlorate(AP) and characterized by thermogravimetric-differential scanningcalorimetry. The results demonstrate that Pt<sub>1</sub>Ag<sub>34</sub> nanoclusters can significantly reduce the high-temperature thermaldecomposition peak of AP by about 100 °C, effectively loweringthe activation energy of the reaction. So, we have enriched the structurallibrary of nanoclusters, which holds considerable application prospectsin the field of energetic materials for catalytic solid propellants.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"67128–67135"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of α-Linolenic Acid and Arachidonic Acid on the Cytotoxicity and Steatosis of HepG2 Cells α-亚麻酸和花生四烯酸对HepG2细胞毒性和脂肪变性的影响
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-20 DOI: 10.1021/acsomega.5c11412
Shiyu Yin, Yihuan Guo, Zhichao Xu, Qin Yan, Hongyan Wang, Fang Fang, Zhijian Yu, Shiqing Han, Chaoqin Zhang, Xianqiong Gong
{"title":"Effects of α-Linolenic Acid and Arachidonic Acid on the Cytotoxicity and Steatosis of HepG2 Cells","authors":"Shiyu Yin,&nbsp;Yihuan Guo,&nbsp;Zhichao Xu,&nbsp;Qin Yan,&nbsp;Hongyan Wang,&nbsp;Fang Fang,&nbsp;Zhijian Yu,&nbsp;Shiqing Han,&nbsp;Chaoqin Zhang,&nbsp;Xianqiong Gong","doi":"10.1021/acsomega.5c11412","DOIUrl":"https://doi.org/10.1021/acsomega.5c11412","url":null,"abstract":"<p>Hepatic steatosis,characterized by excessive triglyceride(TG)accumulation in hepatocytes, serves as the initiating event in theearly phase of metabolic dysfunction-associated fatty liver disease(MAFLD). Polyunsaturated fatty acids (PUFAs) exert differential modulatoryeffects on hepatic steatosis, but the underlying lipidomic remodelingremains incompletely understood. In this study, we systematicallyinvestigated the impacts of α-linolenic acid (ALA) and arachidonicacid (AA) on lipid accumulation, inflammation, and cytotoxicity infattyacid-inducedHepG2 cells. Our data indicated that ALA at concentrations &gt;300μMand AA at &gt;150 μM significantly inhibited cell viability.Infatty acid-induced steatotic HepG2 cells, 100 μM ALA significantlyreduced both triglyceride (TG) and total cholesterol (TC) levels,whereas 100 μM AA significantly increased TG levels withoutaffecting TC content. Furthermore, quantitative real-time PCR revealedthat 100 μM ALA significantly downregulated the transcriptionalexpression of NF-κB, TNF-α, and IL-6, while 100 μMAA upregulated the expression of these three factors. The untargetedmetabolomic profiling and KEGG pathway enrichment analysis showedthat ALA significantly modulated glycerophospholipid metabolism, aminoacid metabolism, nucleotide metabolism, and central carbon metabolismin steatotic HepG2 cells. Lipidomics analysis further demonstratedthat ALA, through conversion to DHA and EPA, remodeled TG molecularspecies and was incorporated into multiple membrane phospholipids.Furthermore, Drug Affinity Responsive Target Stability (DARTS) andmolecular docking results indicated that choline kinase α (CHKA)might be a potential target of ALA in HepG2 cells. Conclusively, ALAmight contribute to the progression of hepatocyte steatosis by remodelingTG molecular species, incorporating into membrane phospholipids, modulatingglycerophospholipid metabolism, and targeting CHKA.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"66035–66046"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Highly Efficient Orange-Yellow Emission in (Rb, Cs)2CaP2O7/Eu2+ with Robust Thermal Stability (Rb, Cs)2CaP2O7/Eu2+中高效的橙黄色发射,具有良好的热稳定性
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-19 DOI: 10.1021/acsomega.6c11262
Huajing Zeng, Zijie Tao, Guanming Yang, Xin Ding, Qiang Zhang
{"title":"Highly Efficient Orange-Yellow Emission in (Rb, Cs)2CaP2O7/Eu2+ with Robust Thermal Stability","authors":"Huajing Zeng,&nbsp;Zijie Tao,&nbsp;Guanming Yang,&nbsp;Xin Ding,&nbsp;Qiang Zhang","doi":"10.1021/acsomega.6c11262","DOIUrl":"https://doi.org/10.1021/acsomega.6c11262","url":null,"abstract":"<p>Although white light-emittingdiodes (WLEDs) are themain technologyin the lighting field, their advancement is limited by the need forluminescent materials with high luminous efficiency and high thermalstability, particularly in the long-wavelength region. To addressthis issue, in this work, a neighboring-cation substitution engineeringapproach is proposed and validated. Specifically, by substitutingRb<sup>+</sup> ions with Cs<sup>+</sup> ions, distortion of the hostcrystal structure is successfully induced, which further modulatesthe local symmetry and crystal field environment of the [CaO<sub>6</sub>] octahedron, enabling effective regulation of the Eu<sup>2+</sup> luminescent center. Moreover, systematic investigations of the crystalstructure, morphology, photoluminescence properties, and thermal quenchingbehavior of the as-prepared phosphors were conducted. The resultsindicate that both the external quantum efficiency (EQE) and thermalstability of the sample significantly improved after Cs<sup>+</sup> substitution. Furthermore, by combining the as-synthesized orange-yellowphosphor with commercial blue-emitting BaMgAl<sub>10</sub>O<sub>17</sub>/Eu<sup>2+</sup> (BAM: Eu<sup>2+</sup>) and green-emitting (Ba,Sr)<sub>2</sub>SiO<sub>4</sub>/Eu<sup>2+</sup> phosphors, a high-performanceWLED device was fabricated. The performance of this device was evaluatedto validate its applicability in practical lighting, and the potentialof this material for field emission displays (FEDs) was also explored.This work provides a new material system and structural design approachfor developing Eu<sup>2+</sup>-activated phosphate-based orange-yellowphosphors with high efficiency and thermal stability.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"67939–67946"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Blood–Brain Barrier Permeability Prediction by Integrating Deep Learning Representations with Chemical Compound Knowledge 结合深度学习表征与化合物知识的血脑屏障渗透率预测
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-22 DOI: 10.1021/acsomega.6c01181
Nadine Grant, Diego Machado Reyes, Zefan Yang, Alec Wang, Leo Q. Wan, Chunyu Wang, Pingkun Yan
{"title":"Blood–Brain Barrier Permeability Prediction by Integrating Deep Learning Representations with Chemical Compound Knowledge","authors":"Nadine Grant,&nbsp;Diego Machado Reyes,&nbsp;Zefan Yang,&nbsp;Alec Wang,&nbsp;Leo Q. Wan,&nbsp;Chunyu Wang,&nbsp;Pingkun Yan","doi":"10.1021/acsomega.6c01181","DOIUrl":"https://doi.org/10.1021/acsomega.6c01181","url":null,"abstract":"<p>Predicting blood–brainbarrier (BBB) permeabilityis essentialfor central nervous system drug discovery, but traditional descriptor-basedmethods of predicting BBB permeability lack structural context, anddeep learning-based methods struggle with overfitting. We introducea multimodel framework that integrates both transformer-derived molecularembeddings with physicochemical descriptors using a late-stage ensemblefusion strategy. Trained on both the B3DB and NeuTox data sets andevaluated on the benchmark BBBP, our model showed strong predictiveperformance, with data set-dependent performance. Feature fusion improvedperformance relative to embedding-only models in several settings,whereas descriptor-based models achieved comparable or higher performancein some settings. These results suggest that combining learned structuralembeddings with chemical descriptors provides complementary predictiveinformation, while the benefit of their integration may depend onthe data distribution or classifier used.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"66109–66119"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fracture-Influenced Seepage Behavior and Storage Capacity of Compressed Air Energy Storage in Closed Mine Roadways under Cyclic Operation 循环运行下裂隙对矿井巷道渗流特性及压缩空气蓄能能力的影响
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-20 DOI: 10.1021/acsomega.6c08831
Xiaoji Shang, Yuerong Zhou, Zhizhen Zhang, Ruizhe Wang, Di Wu, Enhui Jin
{"title":"Fracture-Influenced Seepage Behavior and Storage Capacity of Compressed Air Energy Storage in Closed Mine Roadways under Cyclic Operation","authors":"Xiaoji Shang,&nbsp;Yuerong Zhou,&nbsp;Zhizhen Zhang,&nbsp;Ruizhe Wang,&nbsp;Di Wu,&nbsp;Enhui Jin","doi":"10.1021/acsomega.6c08831","DOIUrl":"https://doi.org/10.1021/acsomega.6c08831","url":null,"abstract":"<p>Repurposing roadwaysin closed coal mines for compressed air energystorage (CAES) offers a promising route for resource recycling andlarge-scale energy storage. Frequent rapid charging–dischargingtriggers cyclic temperature–pressure fluctuations in surroundingrock and causes air-leakage risks for underground CAES facilities.This work investigates air-leakage behaviors and thermo-hydro-mechanical(THM) coupling responses of CAES in closed mine roadways. Based onmass-energy conservation, a THM coupled numerical framework integratedwith a fracture-growth permeability model is established to describegas migration, pore-pressure evolution and convective heat transfer.Series of numerical simulations are carried out to quantify the effectsof cavern initial temperature, gas-injection temperature, injectionrate, initial surrounding-rock damage degree, operation cycles andinjected-gas type on system performance. The results indicate thatcavern pressure rises nearly linearly during charging and declinessteadily during discharging. Compression induces rapid gas-temperaturegrowth, which later decreases via heat exchange with surrounding rock.According to single-factor sensitivity analysis, the injected gastype (relative contribution of 32.92%), initial rock-mass damage (30.01%),and number of cycles (29.78%) are the three dominant factors governinggas-leakage magnitude. Reservoir temperature, gas injection rate andinjected-gas temperature exhibit relatively limited influences underthe investigated conditions. After 100 continuous charging–dischargingcycles, the cavern gas density decreases by approximately 12%. Underidentical conditions, hydrogen yields larger leakage mass flux thanair and carbon dioxide, whereas carbon dioxide obtains higher equilibriumpressure. This study reveals the coupling mechanism between air leakageand thermodynamic responses for roadway-based CAES and advances multiphysicscoupling theories for mine-related energy storage. The obtained resultsoffer theoretical insights into the leakage-thermodynamic couplingmechanism of abandoned-roadway CAES.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"67542–67564"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of Drying on the Properties and Applications of Alkaline Corn Cob Lignin 干燥对碱性玉米芯木质素性能及应用的影响
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-17 DOI: 10.1021/acsomega.6c06720
Carlos Eduardo de Araújo Padilha, Jadna Lúcia de Freitas Silva, Francisco Bruno Ferreira de Freitas, Gleyson Batista de Oliveira, Augusto Monteiro de Souza, Darlisson de Alexandria Santos, Thelma Sley Pacheco Cellet, Renata Martins Braga, Emmanuel Damilano Dutra, Jackson Araújo de Oliveira, Domingos Fabiano de Santana Souza
{"title":"Effects of Drying on the Properties and Applications of Alkaline Corn Cob Lignin","authors":"Carlos Eduardo de Araújo Padilha,&nbsp;Jadna Lúcia de Freitas Silva,&nbsp;Francisco Bruno Ferreira de Freitas,&nbsp;Gleyson Batista de Oliveira,&nbsp;Augusto Monteiro de Souza,&nbsp;Darlisson de Alexandria Santos,&nbsp;Thelma Sley Pacheco Cellet,&nbsp;Renata Martins Braga,&nbsp;Emmanuel Damilano Dutra,&nbsp;Jackson Araújo de Oliveira,&nbsp;Domingos Fabiano de Santana Souza","doi":"10.1021/acsomega.6c06720","DOIUrl":"https://doi.org/10.1021/acsomega.6c06720","url":null,"abstract":"<p>Lignins are macromoleculesobtained from plant biomasswith greatpotential for high-value industrial applications. However, gaps remainregarding how lignin processing, particularly drying, affects itsvalorization. This study investigated how different drying techniquesaffect the physicochemical and biological properties of corn cob lignin,including color, UV-blocking ability, antioxidant activity, antimicrobialpotential, and toxicity. Lignin was extracted via alkaline pretreatment,and the suspension was dried using four methods: freeze-drying (L),spouted bed at 60 °C (SB), oven at 60 °C (O60), and ovenat 105 °C (O105). UV analysis confirmed that air exposure andtemperature increases led to condensation reactions due to the lossof phenolic hydroxyl groups. Interestingly, spouted bed drying preservedthe original color and maintained a phenolic hydroxyl content similarto freeze-drying, while exhibiting the highest antimicrobial activityagainst Gram-positive bacteria. Oven-dried lignins (O60 and O105)showed enhanced UV-blocking capabilities and superior <em>in vitro</em> DPPH radical scavenging but displayed lower ABTS inhibition efficiency(∼0.02 mg/mL vs 0.012 mg/mL for L). No correlation was observedbetween the lignin drying method and the zebrafish survival rate withinthe studied range (up to 100 mg/L). These findings demonstrate thatdrying techniques can strategically modulate lignin functional properties,serving as a crucial processing step for developing macromolecularfunctional products.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"66845–66857"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Membrane Charge and Packing Govern the Interfacial Insertion, Structure, and Dynamics of Ctx(Ile21)-Ha and Its TOAC-Labeled Analogues in Biomimetic Liposomes 膜电荷和填充控制着Ctx(Ile21)-Ha及其toac标记类似物在仿生脂质体中的界面插入、结构和动力学
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-17 DOI: 10.1021/acsomega.6c07092
Fadi S. S. Magalhães, Dayane S. Alvares, Rayssa P. R. Costa, Luis G. M. Basso, Eduardo F. Vicente
{"title":"Membrane Charge and Packing Govern the Interfacial Insertion, Structure, and Dynamics of Ctx(Ile21)-Ha and Its TOAC-Labeled Analogues in Biomimetic Liposomes","authors":"Fadi S. S. Magalhães,&nbsp;Dayane S. Alvares,&nbsp;Rayssa P. R. Costa,&nbsp;Luis G. M. Basso,&nbsp;Eduardo F. Vicente","doi":"10.1021/acsomega.6c07092","DOIUrl":"https://doi.org/10.1021/acsomega.6c07092","url":null,"abstract":"<p>Cationic antimicrobial peptides are promising candidatesto combatantifungal resistance. However, a detailed understanding of theirmembranotropic activity is required for targeted applications andsequence engineering. Here, we investigated the native peptide Ctx(Ile<sup>21</sup>)-Ha, derived from the Brazilian Cerrado tree frog <em>Boana albopunctata</em>, and its analogues site-specificallylabeled with the paramagnetic amino acid TOAC (2,2,6,6-tetramethylpiperidine-<em>N</em>-oxyl-4-amino-4-carboxylic acid). Peptide interactionswith biomimetic monolayers and liposomes mimicking human, fungal,and bacterial membranes were investigated using Langmuir monolayers,circular dichroism, and electron spin resonance (ESR). Anionic lipids,particularly palmitoyl-oleoyl-phosphatidylglycerol (POPG) and palmitoyl-oleoyl-phosphatidylserine(POPS), strongly enhanced peptide penetration into lipid monolayersand promoted substantial α-helical folding in large unilamellarvesicles (LUVs). The distinct monolayer responses of POPG- and POPS-containingmembranes, despite their comparable α-helical contents, indicatethat anionic headgroup chemistry modulates peptide–membraneinteractions beyond electrostatic attraction. Conversely, cholesteroland ergosterol reduced peptide penetration and attenuated membrane-inducedhelix formation due to sterol-induced membrane packing. Site-directedESR revealed lipid-dependent motional regimes for [TOAC<sup>2</sup>]Ctx(Ile<sup>21</sup>)-Ha and [TOAC<sup>13</sup>]Ctx(Ile<sup>21</sup>)-Ha, with the central region of the peptide becoming substantiallymore immobilized than the N-terminus upon membrane interaction. CD-derivedmembrane-association isotherms further showed that anionic membranesfavor the coupled association/folding response, whereas comparisonacross the complementary techniques indicates that membrane association,peptide folding, and membrane penetration are mechanistically relatedbut distinct steps in peptide–membrane interactions. Overall,the membrane activity of Ctx(Ile<sup>21</sup>)-Ha is best describedas a charge- and packing-modulated process, in which electrostaticinteractions favor peptide binding and folding, whereas membrane ordermodulates membrane penetration and local peptide dynamics.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"66980–66991"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nitrile-Based Leishmania Cysteine Protease B Inhibitors with In Vivo Efficacy against Visceral Leishmaniasis 硝酸基利什曼原虫半胱氨酸蛋白酶B抑制剂体内抗内脏利什曼病疗效研究
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-22 DOI: 10.1021/acsomega.6c06826
Jhonatan Santos de Lima, Michele Ferreira da Silva Mela, Juliana Romano Lopes, João Lucas Bruno Prates, Natalia Caroline Costa Coelho, Ana Clara Lunardi Yagi, Rafael Consolin Chelucci, Simone Michelan Duarte, Leonardo Luiz Gomes Ferreira, Adriano Defini Andricopulo, Gustavo Chagas Paulino, João Victor Marcelino de Souza, Bruna Cardinali Lustri Morgado, Paulo Ricardo da Silva Sanches, Eduardo Maffud Cilli, Jean Leandro dos Santos, Angela Maria Arenas Velásquez, Marcia Aparecida Silva Graminha
{"title":"Nitrile-Based Leishmania Cysteine Protease B Inhibitors with In Vivo Efficacy against Visceral Leishmaniasis","authors":"Jhonatan Santos de Lima,&nbsp;Michele Ferreira da Silva Mela,&nbsp;Juliana Romano Lopes,&nbsp;João Lucas Bruno Prates,&nbsp;Natalia Caroline Costa Coelho,&nbsp;Ana Clara Lunardi Yagi,&nbsp;Rafael Consolin Chelucci,&nbsp;Simone Michelan Duarte,&nbsp;Leonardo Luiz Gomes Ferreira,&nbsp;Adriano Defini Andricopulo,&nbsp;Gustavo Chagas Paulino,&nbsp;João Victor Marcelino de Souza,&nbsp;Bruna Cardinali Lustri Morgado,&nbsp;Paulo Ricardo da Silva Sanches,&nbsp;Eduardo Maffud Cilli,&nbsp;Jean Leandro dos Santos,&nbsp;Angela Maria Arenas Velásquez,&nbsp;Marcia Aparecida Silva Graminha","doi":"10.1021/acsomega.6c06826","DOIUrl":"https://doi.org/10.1021/acsomega.6c06826","url":null,"abstract":"<p>Leishmaniasis remainsa major neglected tropical disease with limitedtherapeutic options and increasing concerns regarding toxicity anddrug resistance. Cysteine protease B (CPB), a key virulence factorin <em>Leishmania</em> spp., represents an attractive moleculartarget for the development of new antileishmanial agents. In thisstudy, we designed and synthesized a series of dipeptidyl nitrilederivatives as reversible covalent CPB inhibitors and evaluated theirbiological activity in vitro and in vivo. Molecular docking performedin covalent mode demonstrated favorable accommodation of the compoundswithin the CPB active site, with the benzyl-containing derivativesshowing the most favorable interactions. Among the series, compound <strong>1</strong> ((<em>S</em>)-<em>tert</em>-butyl (1-((cyanomethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate)exhibited potent inhibition of recombinant <em>Lm</em>CPB2.8ΔCTE(IC<sub>50</sub> = 4.3 ± 0.2 μM) and strong activity againstintracellular amastigotes of <em>Leishmania infantum</em> (EC<sub>50</sub> = 3.9 ± 0.5 μM; SI ≈ 77) and <em>Leishmania amazonensis</em> (EC<sub>50</sub> = 4.6 ±1.6 μM; SI ≈ 65), surpassing miltefosine in selectivity.Compound <strong>1</strong> showed no cytotoxicity toward murine macrophages,no hemolytic activity, and good tolerability in the <em>Galleria mellonella</em> model. Oral administration ofcompound <strong>1</strong> to <em>L. infantum</em>-infected BALB/c mice (0.77 mg/kg/day for 5 days) resulted in a significantreduction in parasite burden in the liver and spleen (≈ 40–55%),even at a 10-fold lower dose than miltefosine. Although alterationsin hepatic transaminases were observed, no evidence of renal dysfunctionwas detected. Collectively, these findings identify dipeptidyl nitrilesas promising CPB-targeting scaffolds and position compound <strong>1</strong> as a lead structure for further optimization aimed at enhancingantileishmanial efficacy while minimizing host toxicity.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"66899–66915"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modular Solvent-Free Carbon Removal: A Solid–Sorbent Reactor for Sequential Direct Air Capture and Flue Gas Decarbonization 模块化无溶剂碳去除:用于顺序直接空气捕获和烟气脱碳的固体吸附反应器
IF 5.2 3区 化学
ACS Omega Pub Date : 2026-11-03 Epub Date: 2026-10-21 DOI: 10.1021/acsomega.6c07660
Jung Sug Hong, Hyunji Yu, Jun Ho Jang, Young In Jo, Moo Young Lee, Jeonghyun Kim, Sunghak Park, Ki Tae Nam
{"title":"Modular Solvent-Free Carbon Removal: A Solid–Sorbent Reactor for Sequential Direct Air Capture and Flue Gas Decarbonization","authors":"Jung Sug Hong,&nbsp;Hyunji Yu,&nbsp;Jun Ho Jang,&nbsp;Young In Jo,&nbsp;Moo Young Lee,&nbsp;Jeonghyun Kim,&nbsp;Sunghak Park,&nbsp;Ki Tae Nam","doi":"10.1021/acsomega.6c07660","DOIUrl":"https://doi.org/10.1021/acsomega.6c07660","url":null,"abstract":"<p>Scaling carbon removal to gigatonne-per-year levels requirescapturetechnologies that are simultaneously efficient, environmentally clean,and deployable across heterogeneous emission sources, from diluteatmospheric CO<sub>2</sub> (∼420 ppm) to concentrated industrialflue gas (1–33 vol %). Established amine- and hydroxide-basedsystems typically employ circulating liquid capture media and cyclicregeneration, making solvent handling, regeneration energy, and capture-mediumdegradation central to process complexity and economics. Here, analternative solvent-free carbon capture process is demonstrated thataddresses both source types within a single sequential platform. Acomposite sodium hydroxide–sodium percarbonate sorbent capturesambient CO<sub>2</sub> via humidity-activated sodium peroxide (Na<sub>2</sub>O<sub>2</sub>) formation, fully converting NaOH to Na<sub>2</sub>CO<sub>3</sub> with a capacity of 0.545 g<sub>CO<sub>2</sub></sub> g<sub>NaOH<sup>–1</sup></sub>. The resulting carbonateis subsequently converted to bicarbonate under 15 vol % CO<sub>2</sub> through water-mediated trona-phase growth, and is stacked in a modularreactor to achieve complete sequential capture at 0.612 g<sub>CO<sub>2</sub></sub> g<sub>sorbent</sub><sup>–1</sup>. The end product,sodium bicarbonate, may be stored or used as feedstock for downstreamelectrochemical and chemical syntheses, offering a complementary solvent-freepathway for sequential carbon capture.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 43","pages":"67107–67115"},"PeriodicalIF":5.2,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149305895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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