ACS Omega最新文献

{"title":"MPDD: A Curated Database Bridging Membrane Protein-Drug-Disease Landscapes","authors":"Zongwei Lu,&nbsp;Junhao Ma,&nbsp;Jinpeng Yang,&nbsp;Fan Wang,&nbsp;Xiaolei Zhu,&nbsp;Guangfu Yang","doi":"10.1021/acsomega.6c07804","DOIUrl":"https://doi.org/10.1021/acsomega.6c07804","url":null,"abstract":"<p>Membrane proteins(MPs) are vital drug targets, yet existing resourcesare fragmented across structural, pharmacological, and disease domains,limiting integrated exploration. To address this, we developed theMembrane Protein-Drug-Disease (MPDD) Database (https://chemyang.ccnu.edu.cn/ccb/server/MPDD/), a curated platform explicitly linking MPs, drugs, and diseases.MPDD currently includes 1523 MP targets, 589 diseases, and 18,489drugs. It offers multi-dimensional query tools, interactive classificationtrees, drug property analysis, BLAST search, and co-target networkvisualization. By unifying the MP-drug-disease triad, MPDD aims toaccelerate mechanistic studies, druggability evaluation, and targetedtherapy discovery.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63734–63743"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222070","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}

{"title":"Decoupling Network Architecture and Sorption Mechanisms in Cellulose–Alginate and Carboxymethylcellulose–Alginate Hydrogels","authors":"Paula Paulino Silva,&nbsp;Vinicius Augusto de Melo Gomes,&nbsp;Juliano Brisola,&nbsp;Francisnara Tonholi,&nbsp;Gizilene Maria de Carvalho","doi":"10.1021/acsomega.6c07886","DOIUrl":"https://doi.org/10.1021/acsomega.6c07886","url":null,"abstract":"<p>Understanding how network architecture governs the propertiesofpolysaccharide-based hydrogels is essential for designing sustainablefunctional materials. This study investigates structure–propertyrelationships in renewable cellulose/alginate (CEL/AL) and carboxymethylcellulose/alginate(CMC/AL) hydrogels using adsorption experiments as mechanistic probesof network organization, hydration behavior, and adsorbate transport.Structural analyses revealed distinct architectures: CEL/AL retainedpartial cellulose crystallinity and localized chain ordering despitepresenting a heterogeneous porous morphology, whereas CMC/AL exhibiteda predominantly amorphous structure associated with greater chainflexibility, higher carboxylate functionality and greater hydrationcapacity. These structural and chemical differences strongly influenceddiffusion pathways and sorption behavior. Adsorption kinetics showedpseudo-second order behavior for methylene blue adsorption in bothhydrogels and for Cd²⁺ adsorption in CMC/AL, while Cd²⁺ uptake in CEL/AL followed pseudo-first order kinetics. Isothermanalyses indicated Freundlich behavior for methylene blue adsorptiononto CEL/AL and Langmuir/Sips behavior for Cd²⁺, whereasCMC/AL followed the Sips model for both contaminants. Dubinin–Radushkevichanalysis indicated differences in the model-derived adsorption energybetween CEL/AL and CMC/AL. Both hydrogels achieved removal efficienciesabove 50%, highlighting their potential for water treatment. The resultsindicate that chemical functionality, network organization, and hydrationstate jointly influence sorption behavior and functional performance.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63877–63892"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222052","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}

{"title":"Potent Antivirals for Respiratory Syncytial Virus Detected via Peptide-Based Fusion Inhibitor Screening","authors":"Satoshi Suzuki,&nbsp;Yusuke Usui,&nbsp;Keisuke Aoki,&nbsp;Haruto Amano,&nbsp;Yoshiki Hiramatsu,&nbsp;Akie Nishiyama,&nbsp;Koichi Hashimoto,&nbsp;Kazutaka Murayama,&nbsp;Hironori Hayashi,&nbsp;Stefan G. Sarafianos,&nbsp;Shinya Oishi,&nbsp;Eiichi N. Kodama","doi":"10.1021/acsomega.6c05253","DOIUrl":"https://doi.org/10.1021/acsomega.6c05253","url":null,"abstract":"<p>The respiratory syncytial virus (RSV) causes fatal pneumoniainneonates, infants, and older adults. However, no approved antiviraldrugs exist for RSV; furthermore, the currently available antibody-basedtherapies are expensive and do not provide complete protection againstRSV infections. Thus, developing anti-RSV agents for treating RSVinfections is crucial. We previously established a rational strategyfor designing peptide-based fusion inhibitors targeting class I fusionproteins, which are essential for the membrane fusion of viruses andhost cells. Here, we used this strategy to identify peptide-basedfusion inhibitors that block the interaction between the heptad repeat1 and 2 (HR1 and -2) regions of the RSV F protein and identified fourkey amino acid regions involved in the HR1–HR2 interaction.Peptides, including the key amino acid regions Vir^RS2 andVir^RS8, inhibited the replication of the RSV-A2 strain.We confirmed the structure–activity relationships using crystalstructure coordinates and AlphaFold2-based structural predictions.These results may advance novel RSV fusion inhibitor development.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63006–63015"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221856","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}

{"title":"Competing Isomerization Channels and Rotor Selectivity in a Third-Generation Molecular Motor: Insights from Nonadiabatic Dynamics","authors":"Xiaojuan Pang,&nbsp;Chenghao Yang,&nbsp;Xueyan Cui,&nbsp;Yi Zhang,&nbsp;Chenwei Jiang,&nbsp;Ningbo Zhang","doi":"10.1021/acsomega.6c07144","DOIUrl":"https://doi.org/10.1021/acsomega.6c07144","url":null,"abstract":"<p>Third-generationlight-driven molecular motors, characterized bya unique double-rotor architecture, represent a pivotal advancementin nanotechnology. Recently, a novel third-generation molecular motorbased on bridged-isoindigo has been proposed. However, the microscopicmechanism behind its ultrafast photoisomerization remains to be explored.In this work, nonadiabatic molecular dynamics simulations at the semiempiricalOM2/MRCI level were employed to investigate the excited-state dynamicsof a third-generation molecular motor, starting from the <em>E</em>_<em>S</em><em>Z</em>_<em>S</em> configuration. The simulation reveals five competitive isomerizationchannels, identifies new ways to directly reach the stable configuration,and confirms the mechanical coupling between the central stator andthe rotor. We demonstrate that the isomerization is kinetically biasedtoward the lower rotor due to the greater energetic accessibilityof its associated conical intersections. Furthermore, our resultsattribute the modest overall quantum yield (16.5%) to a dominant “geometricpreservation” decay channel and confirm the existence of anintermediate dark state preceding the nonadiabatic transition.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63423–63440"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221892","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}

{"title":"Experimental Study on Methane Explosion Suppression in Pipelines by Mixed Systems of Inert Gases (CO2/N2) and HFC-227ea","authors":"Zhie Wang,&nbsp;Haixia Zhang,&nbsp;Qingcheng Zhang,&nbsp;Junhai Liu,&nbsp;Jingde Xu,&nbsp;Qing Wang,&nbsp;Yalong Jiang,&nbsp;Xueli Liu","doi":"10.1021/acsomega.6c05799","DOIUrl":"https://doi.org/10.1021/acsomega.6c05799","url":null,"abstract":"<p>To address the highinert gas demand and cost of heptafluoropropane(HFC-227ea) in gas explosion prevention, a custom-built pipeline experimentalplatform was employed to investigate the suppression effects of CO₂, N₂, and HFC-227ea on 9.5% methane explosions.A BOPP film separated the explosion and suppression zones to simulatenonpremixed conditions. The peak overpressure and average flame propagationspeed were analyzed to evaluate suppression characteristics and theinfluence of film-breaking. Results show that CO₂ outperformsN₂ at equal volume fractions; both achieve the optimalsuppression effect within the tested concentration range at 40%, reducingthe peak overpressure by 25.8% and 24.4% and the flame speed by 40.1%and 34.0%, respectively. HFC-227ea exhibits strong chemical inhibitionat low concentrations (2–8%), achieving 51.4% flame speed reductionat 8%. In mixtures with the total concentration fixed at 40%, suppressionperformance improves with higher HFC-227ea proportion. The 32% CO₂/8% HFC-227ea mixture reduces the peak overpressure by 35.3%and the flame speed by 62.9%, outperforming pure CO₂ atthe same total concentration. No marked synergy is observed at lowHFC-227ea ratios, likely due to film-breaking effects induced by BOPPmembrane rupture. These findings provide theoretical and technicalsupport for optimizing explosion suppression media in confined industrialspaces, suggesting a potentially cost-effective solution for engineeringapplications.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63231–63244"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221913","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}

{"title":"Impact of Ni and Mo Substitution on Oxygen Permeability and Electrical Conductivity in BaCo0.4Fe0.4Y0.2O3-δ Perovskite Oxides","authors":"Md. Saiful Alam,&nbsp;Isao Kagomiya","doi":"10.1021/acsomega.6c06898","DOIUrl":"https://doi.org/10.1021/acsomega.6c06898","url":null,"abstract":"<p>Mixed ionic–electronic conducting (MIEC) perovskiteoxidesare good choices for air electrodes of solid oxide fuel cells (SOFCs),proton-conducting ceramic fuel cells (PCFCs), and/or oxygen permeationmembranes. The composition of BaCo_0.4Fe_0.4Zr_0.1Y_0.1O_3-δ (BCFZrY) andits modified variants reveal encouraging results for air electrodesof both SOFCs and PCFCs. To further tailor the MIEC properties ofthe BCFY series, this study focuses on BaCo_0.4Fe_0.4Ni_0.1Y_0.1O_3-δ (BCFNiY)and BaCo_0.4Fe_0.4Mo_0.1Y_0.1O_3-δ (BCFMoY). These compositions were preparedthrough the citrate-based liquid mixing method. X-ray powder diffractionand corresponding Rietveld refinement studies confirm that the mainphase is a cubic perovskite structure, although a secondary phaseof &lt;10 wt % appears in both compositions. At 800 °C, the totalconductivities of BCFNiY and BCFMoY are 5.90 and 4.88 S cm^–1, respectively. The impressive total conductivity of BCFNiY is higherthan that of the promising cathode BCFZrY. At the same temperature,the oxygen permeabilities of BCFNiY and BCFMoY are 0.44 and 0.29 μmolcm^–2 s^{<em>–</em>1}, respectively.The significantly higher oxygen permeability of BCFNiY compared tothat of BCFMoY can be attributed to its lower absolute value of averagebond energy (ABE), larger critical radius (<em>r</em>_c), and increased lattice-free volume (LFV). These factorscollectively facilitate oxide-ion conduction and contribute to theenhanced oxygen permeation properties of the Ni-substituted composition.These results highlight BCFNiY as a promising MIEC perovskite foroxygen permeation membranes and air electrodes in next-generationSOFCs and PCFCs.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63995–64005"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221925","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}

{"title":"Fabrication and Optimization of 3D-Printed TiO2/g-C3N4 Scaffolds for Degradation of Organic Dye and Pharmaceutical Pollutant","authors":"Htet Yadanar Soe,&nbsp;Thanate Na Wichean,&nbsp;Gasidit Panomsuwan,&nbsp;Oratai Jongprateep,&nbsp;Ratchatee Techapiesancharoenkij","doi":"10.1021/acsomega.6c01780","DOIUrl":"https://doi.org/10.1021/acsomega.6c01780","url":null,"abstract":"<p>The contaminationof synthetic dyes in aquatic environments remainsa major challenge because of their toxic nature and poor degradabilityunder conventional treatment processes. Additionally, pharmaceuticalresidues such as paracetamol have emerged as persistent contaminantsowing to their extensive consumption and continuous release into watersystems, posing potential ecological and health risks. In this researchwork, we developed 3D-printed scaffolds embedded with TiO₂/g-C₃N₄ composites to degrade methylene blue(MB) and paracetamol from aqueous solutions. TiO₂ was synthesizedvia a hydrothermal method, while g-C₃N₄ wasprepared through thermal polymerization. The various ratios of TiO₂/g-C₃N₄ composites with varying massratios were fabricated to evaluate the effect of compositional variationon photocatalytic efficiency. The optimized composites were incorporatedinto photocurable resin and shaped into porous scaffolds using stereolithography(SLA). Structural and surface characterizations verified the successfuldevelopment of uniformly dispersed TiO₂-<em>g</em>-C₃N₄ heterostructures throughout the printedmatrices. Adsorption tests in dark conditions for 30 min ensured equilibriumbefore light irradiation. Photocatalytic activity was assessed underUVA irradiation (λ = 365 nm) and demonstrated efficient degradationof both MB and paracetamol, with the optimized TCN (10:3) scaffoldachieving removal efficiencies of 95% and 83%, respectively, within210 min. Furthermore, reusability experiments revealed that the optimizedscaffolds retained stable performance over five repeated uses. Thiswork highlights the potential of combining heterojunction photocatalystswith 3D printing to develop reusable materials for the efficient removalof both dye and pharmaceutical contaminants from wastewater.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"62501–62516"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221977","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}

{"title":"Chitosan–Fish Scale Collagen/Glycerin 3D Porous Scaffold EDAC/NHS Cross-Linking: Effects on the Microstructure, Physicochemical Properties, and Cytocompatibility","authors":"Saleem Ullah,&nbsp;Ismail Zainol,&nbsp;Che Nor Aiza Jaafar","doi":"10.1021/acsomega.5c10955","DOIUrl":"https://doi.org/10.1021/acsomega.5c10955","url":null,"abstract":"<p>The three-dimensional porous architecture of scaffoldsstronglyinfluences cell infiltration and cell–cell and cell–matrixinteractions. The mechanical strength and biostability of three-dimensional(3D) porous scaffolds remain challenges for maintaining the 3D porousarchitecture and facilitating cell infiltration and cell–celland cell–matrix interactions. In this study, the mechanicalstrength and biostability of chitosan–fish scale collagen 3Dporous scaffolds were improved by using EDAC/NHS cross-linking inthe presence of glycerin. Furthermore, the microstructure, physicochemicalproperties, mechanical strength, biostability, and cytocompatibilityof the scaffolds were investigated. Chitosan–fish scale collagen/glycerin3D porous scaffolds were fabricated via the EDAC/NHS cross-linking.Cross-linking effects on scaffold microstructures and physicochemicalproperties were investigated, while the scaffolds’ mechanicalstrength and biostability were determined by using mechanical andbiodegradation tests. Cytocompatibility tests were used to explorethe ability of 3D porous scaffolds to be used for tissue engineeringapplications. The scaffolds’ cross-linking density/degree,tensile modulus, and biostability were increased and pore size decreasedwith EDAC/NHS cross-linking treatment, resulting in enhanced mechanicalstrength and biostability of the 3D porous architecture of the scaffolds.The average tensile modulus of the cross-linking scaffold in a dryenvironment was in a range of 4.61 ± 2.33–0.62 ±0.13 MPa, with a tensile modulus in a wet environment of 25.2 ±6.32–17.74 ± 6.00 KPa, a biodegradation rate at day 30of 28.73 ± 4.58–26.014 ± 1.70, and average pore sizesof 151.33 ± 53.66–142.31 ± 60.67 μm. In vitroculture of human fibroblasts and keratinocytes showed that the mechanicalstrength and biostability of cross-linking scaffolds supported cellproliferation, adhesion, spreading, and infiltration. It was foundthat the EDAC/NHS treatment improved the mechanical strength and biostabilityof the chitosan–fish scale collagen 3D porous architecturein the presence of glycerin and enhanced the cytocompatibility ofscaffolds.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"62391–62401"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221978","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}

{"title":"Production of NaOH-Modified Banana Pseudostem Biochars through Controlled Heating for Tetracycline Removal","authors":"Maria Elisa Avila Barboza,&nbsp;João Antonio Tavares Barboza,&nbsp;Miriany Avelino Moreira Fernandez,&nbsp;Guilherme Max Dias Ferreira","doi":"10.1021/acsomega.6c05829","DOIUrl":"https://doi.org/10.1021/acsomega.6c05829","url":null,"abstract":"<p>Proposing efficient adsorbents from agro-industrial wastefor theremoval of emerging contaminants, particularly tetracycline (TC),from aqueous systems remains a critical environmental challenge. Inthis study, we systematically investigate the influence of NaOH pretreatmentcombined with stepwise pyrolysis on the physicochemical propertiesand TC adsorption performance of biochars derived from banana pseudostembiomass. The biomass (with or without NaOH pretreatment) was subjectedto pyrolysis at a heating rate of 15 °C min^–1 under different thermal regimes, comprising either a single isothermalstep at 400 °C or a stepwise heating pathway (215–400°C), yielding unmodified and alkali-modified biochars for eachcondition. Physicochemical characterization (FTIR, XRD, BET, and pH_PZC) revealed that alkaline treatment increased surface basicity,promoted the formation of oxygenated and carbonate phases, and improvedpore development. The introduction of intermediate heating plateausduring pyrolysis also favored gradual devolatilization and structuralrearrangement, contributing to the development of a more organizedporous structure and greater accessibility of adsorption sites. Underunbuffered conditions at an initial pH of 6.0, the alkali-modifiedbiochar produced through the 215–400 °C heating pathwayexhibited an apparent adsorption capacity of 177.1 mg g^–1. For the NaOH-modified biochars, kinetic data were better representedby the pseudo-second-order model, whereas equilibrium data were adequatelydescribed by Freundlich and Sips-type models, indicating heterogeneousadsorption behavior. The enhanced adsorption capacity was associatedwith the combined effects of surface chemistry, aromatic domains,and pore accessibility rather than with a single adsorption mechanism.These findings demonstrate that NaOH modification combined with controlledheating stages leads to the formation of biochars with enhanced TCadsorption capacity.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63276–63298"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222023","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}

{"title":"Hydrophobicity Modulation of Rose Bengal Derivatives in Homogeneous and Biomimetic Systems: Implications for Photodynamic Therapy","authors":"Luiza Bertoldo Stefanello,&nbsp;Yara Shuvisnki Ricken,&nbsp;Miguel Sampaio,&nbsp;Carlos Vinícius Doerner dos Santos,&nbsp;Camila Fabiano de Freitas Marin","doi":"10.1021/acsomega.6c07700","DOIUrl":"https://doi.org/10.1021/acsomega.6c07700","url":null,"abstract":"<p>Rose Bengal (RB)is a highly efficient xanthene photosensitizer(PS) for photodynamic therapy (PDT). However, its high hydrophilicityand dianionic charge limit its interaction with biological membranes.To overcome these limitations, we synthesized octyl- (RBOCT) and dodecyl-substituted(RBDOD) RB esters to modulate hydrophobicity while preserving thephotoactive xanthene core. Solvatochromic studies based on the ET(30)polarity scale and aggregation analyses in homogeneous media demonstratedthat esterification increased lipophilicity (log<em>K</em>_p = 0.62, 1.65, and 2.27 for RB, RBOCT, and RBDOD, respectively),induced bathochromic shifts, enhanced fluorescence in less polar environments,and promoted aggregation in aqueous media, particularly for RBDOD,without compromising singlet oxygen generation in organic solvents.RB and its derivatives were also incorporated efficiently into biomimeticmicellar systems composed of SDS, CTAB, TX-100, and SB3-14, with encapsulationefficiencies above 90%, appropriate hydrodynamic diameters (6.3–17.2nm), and low polydispersity (0.21 &lt; PDI &lt; 0.46). Apparent p<em>K</em>_a analyses in micellar systems showed that RBpredominantly exists as a dianion at physiological pH, whereas theester derivatives remain mainly monoanionic. Micellar incorporationefficiently suppressed aggregation, restored the monomeric spectralfeatures, significantly enhanced fluorescence quantum yields, andpreserved the ability of all PSs to generate singlet oxygen. TX-100and SB3-14 provided the most favorable microenvironments for fluorescencerecovery. Stern–Volmer quenching studies demonstrated thatmicellar charge and polarity govern PS localization and protolyticequilibria, while increasing alkyl chain length promotes deeper insertioninto less polar micellar domains. Overall, modulating molecular hydrophobicityand biomimetic microenvironments tailors the photophysical behaviorof RB derivatives, providing design principles for optimized PSs andnanocarrier-based PDT formulations.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"11 41","pages":"63595–63617"},"PeriodicalIF":5.2,"publicationDate":"2026-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222031","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}