ACS Omega最新文献

{"title":"Novel Lectins from Bauhinia with Differential N-Glycan Binding Profiles","authors":"Vinicius J. S. Osterne,&nbsp;Lara D. Lima,&nbsp;Messias V. Oliveira,&nbsp;Vanir R. Pinto-Junior,&nbsp;Cornevile C. Neto,&nbsp;Sarah E. G. Correia,&nbsp;Clara Suarez,&nbsp;Els J. M. Van Damme,&nbsp;Sonia Serna,&nbsp;Niels C. Reichardt,&nbsp;Kyria S. Nascimento* and Benildo S. Cavada*,&nbsp;","doi":"10.1021/acsomega.5c0096110.1021/acsomega.5c00961","DOIUrl":"https://doi.org/10.1021/acsomega.5c00961https://doi.org/10.1021/acsomega.5c00961","url":null,"abstract":"<p >The specific interaction of lectins with carbohydrates and glycoconjugates grants these proteins a distinct ability to decode the glycocode. Essential for various biological processes in all organisms, this carbohydrate-binding activity also establishes lectins as valuable tools in fields such as glycomics, medicine, and biotechnology. Considering that the discovery of novel lectins with unique binding profiles is particularly relevant, this study investigated the binding specificity of two lectins extracted from <i>Bauhinia</i> seeds toward simple sugars, <i>N</i>-glycans and <i>O</i>-glycans. The combination of agglutination-inhibition assays and glycan arrays revealed subtle differences in the binding of the lectins to galactosides and glycans containing specific motifs, such as LewisX, LacdiNAc, and fucosylated LacdiNAc. Despite slight differences in carbohydrate-binding patterns, both lectins showed similar results in toxicity assays using <i>Artemia salina</i> nauplii and cytotoxicity assays on cancer cell lines, with neither lectin exhibiting significant toxicity. Additionally, both lectins demonstrated low cytotoxicity toward HeLa (cervical adenocarcinoma), HT1080 (fibrosarcoma), and NHDF (normal fibroblasts), even at concentrations up to 125 μg/mL. Analysis of the partial amino acid sequences of these lectins revealed conserved residues compared to other lectins of the genus, as well as secondary structure conformations similar to those of other legume lectins. This research represents a significant advancement in the understanding of lectins from the genus <i>Bauhinia</i>, and future structural studies could further elucidate the interactions of these proteins with their ligands, providing fundamental insights into their biological functions and paving the way toward potential applications.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15637–15645 15637–15645"},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00961","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854022","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":"Icephobicity of Oil-Infused Silicone Elastomer Coatings: Ice Adhesion, Freezing Time, and Room-Temperature Characterization","authors":"Catherine M. Megregian,&nbsp;Vasileios Koutsos,&nbsp;Anthony Callanan and Jane R. Blackford*,&nbsp;","doi":"10.1021/acsomega.5c0113910.1021/acsomega.5c01139","DOIUrl":"https://doi.org/10.1021/acsomega.5c01139https://doi.org/10.1021/acsomega.5c01139","url":null,"abstract":"<p >Passive anti-icing coatings are a promising solution to the dangers of ice accumulation on surfaces. We studied plain polydimethylsiloxane (PDMS) and (commercially available) NuSil R-2180 coatings alongside PDMS coatings infused with two molecular weights and percentages of silicone oil. The icephobicity of the coatings was measured via ice adhesion strength and freezing time. 100 repeated deicing cycles were performed, which showed the oil-infused coatings had consistently lower ice adhesion strengths (∼10–20 kPa) than nonoil-infused coatings (∼100 kPa). The nonoil-infused coatings also showed increasing instances of exceptionally high ice adhesion strengths (&gt;650 kPa), reducing the reliability of their icephobicity long-term. Oil infusion did not negatively affect the freezing time of the coatings, and despite decreases in freezing time after 100 deicing cycles, the coatings maintained an improvement compared to uncoated aluminum. Analysis showed adhesion strength is more strongly affected by shear modulus than coating thickness, work of adhesion, or static water contact angle. Wear from the deicing cycles was minimal. Any wear that was present did not significantly affect icephobicity. Oil infusion of elastomer coatings reduces ice accumulation on surfaces and provides a more reliable long-term solution for anti-icing applications.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15681–15696 15681–15696"},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c01139","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854149","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":"Potential of Classifying Cotton Minicard Stickiness through Vis–NIR Spectroscopy as an Analytical Technique with DD-SIMCA as One-Class Classification","authors":"Yongliang Liu*,&nbsp;","doi":"10.1021/acsomega.4c0970010.1021/acsomega.4c09700","DOIUrl":"https://doi.org/10.1021/acsomega.4c09700https://doi.org/10.1021/acsomega.4c09700","url":null,"abstract":"<p >Cotton stickiness, mostly resulting from honeydew depositions of whiteflies and aphids, presents a worldwide problem for cotton growers and processors consistently. To meet the challenge of measuring the cotton stickiness, a few direct and indirect techniques exist. Previous study showed that Fourier transform near-infrared (FT-NIR) spectroscopy can be used to detect Minicard stickiness in raw cotton from partial least-squares (PLS) analysis. In the present investigation, visible–NIR (vis–NIR) as an analytical technique was explored for potential classification of four-class Minicard cotton stickiness, in combination mainly with the data-driven version of soft independent modeling of class analogy (DD-SIMCA) as one-class classification. Both PLS prediction-based classification and DD-SIMCA models in different spectral regions were developed to optimize the identification efficiency. Compared to an optimal PLS prediction-based classification model indicating a four-class correct classification of 77.8% in the calibration set and 69.2% in the validation set from the 750–1850 nm NIR region, an optimal DD-SIMCA model from the same spectral region could reach an improved discrimination of &gt;95.0%, with a 98.1% correct identification in the calibration set and a 96.2% success in the validation set. This observation emphasized that vis–NIR spectroscopy with an DD-SIMCA approach could be a rapid and nondestructive tool for screening the Minicard stickiness in cottons.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"14835–14843 14835–14843"},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09700","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854301","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":"Unraveling the Anticancer Potential of SSRIs in Prostate Cancer by Combining Computational Systems Biology and In Vitro Analyses","authors":"Sanaa K. Bardaweel*,&nbsp;Esraa Jaradat,&nbsp;Rima Hajjo and Hashem AlJarrah,&nbsp;","doi":"10.1021/acsomega.4c1093910.1021/acsomega.4c10939","DOIUrl":"https://doi.org/10.1021/acsomega.4c10939https://doi.org/10.1021/acsomega.4c10939","url":null,"abstract":"<p >Selective serotonin reuptake inhibitors (SSRIs) are known to have anticancer activity against different types of cancer. In this study, an integrative informatics approach was applied to identify compound and genetic perturbations that produce similar effects to SSRIs to formulate systems biology hypotheses and identify biological pathways involved in the putative anticancer effects of SSRIs in prostate cancer. An 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay assessed the antiproliferative effects of SSRIs and drug combinations. Cell death mechanisms were studied using annexin V-FITC/PI staining, and the cell cycle analysis was carried out by counterstaining with propidium iodide. Relative gene expression was assessed using a real-time polymerase chain reaction (PCR). Computational results hypothesized that SSRIs could potentially exert anticancer effects in prostate cancer cell lines by modulating apoptotic and tumorigenesis pathways and significantly inhibiting the growth of prostate cancer cells in a time and concentration-dependent manner. The combination of SSRIs with cisplatin, 5-fluorouracil, and raloxifene resulted in either synergistic or additive effects. SSRIs resulted in a significant increase in the early and late apoptotic activity in PC3 cells. Dapoxetine, paroxetine, and sertraline resulted in cell cycle arrest at the G0/G1 phase. Treatment with either dapoxetine or paroxetine decreases the expression of <i>Bcl-2</i>, <i>CASP8</i>, <i>DR5</i>, and <i>VEGF</i>. At the same time, sertraline decreases the expression of <i>Bcl-2 and VEGF</i> and increases the expression of <i>CASP8</i> and <i>DR5</i>. Results revealed that SSRIs can potentially act as antiproliferative agents against prostate cancer cells, and their activity is mediated through different signaling pathways.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15204–15218 15204–15218"},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10939","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854311","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":"New Analytical Screening Method for Fast Classification of Hemp Oil Based on THC Content","authors":"Thaineh E. A. Souza,&nbsp;Gustavo Bertol and Poliana M Santos*,&nbsp;","doi":"10.1021/acsomega.4c1075310.1021/acsomega.4c10753","DOIUrl":"https://doi.org/10.1021/acsomega.4c10753https://doi.org/10.1021/acsomega.4c10753","url":null,"abstract":"<p >This study presents a novel analytical approach for classifying commercial hemp oil samples according to their Δ9-tetrahydrocannabinol (THC) content, employing mid-infrared (MIR) spectroscopy combined with machine learning algorithms. A total of 204 commercial hemp oil samples, with THC concentrations ranging from 0.0% to 16.6% w/w, were analyzed. Partial least-squares-discriminant analysis (PLS-DA) was employed for classification purposes. Two classification models were developed based on international regulatory thresholds: model A, which classifies samples with THC concentrations exceeding 0.2% w/w, and model B, designed to classify those with THC levels above 0.3% w/w. Both models demonstrated good performance, achieving accuracy values higher than 88.50%. Notably, model B reduced false negatives, improving sensitivity (STR) values from 93.75% to 98.31% for the training set and from 77.27% to 95.00% for the test set, compared to model A. This approach offers a viable alternative to conventional laboratory methods by eliminating complex sample preparation steps and enabling simple and rapid THC screening.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15143–15147 15143–15147"},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10753","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854178","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":"Study on the Self-assembly Behavior of Polycaprolactone Star-Shaped Copolymers Based on Dissipative Particle Dynamics","authors":"Jiashu Pan,&nbsp;Haiming Wang,&nbsp;Zijun Liu,&nbsp;Dengbang Jiang* and Mingwei Yuan*,&nbsp;","doi":"10.1021/acsomega.5c0008310.1021/acsomega.5c00083","DOIUrl":"https://doi.org/10.1021/acsomega.5c00083https://doi.org/10.1021/acsomega.5c00083","url":null,"abstract":"<p >In this study, the pH-responsive self-assembly behavior of polycaprolactone star-shaped block copolymers in aqueous solution was systematically investigated by dissipative particle dynamics. The changes in morphology during the self-assembly process were studied by adjusting the number of polymer star arms, the degree of ionization of the terminal carboxylic acid group, and the concentration of the polymer in the solution. The results show that during the self-assembly process, the star-shaped copolymers undergo a series of structural transformations from spherical micelles to worm-like micelles and then to lamellar micelles as ionization and solution concentration change. When the degree of ionization is high, the electrostatic repulsion is enhanced, resulting in the formation of smaller spherical micelles; in contrast, when the degree of ionization is low, the electrostatic repulsion is weakened, resulting in the formation of larger and more complex worm-like or lamellar structures. With an increase in the number of arms, the self-assembly behavior of the system gradually transitions from complex morphologies (such as lamellar micelles and branched worm-like micelles) to simple morphologies (such as linear worm-like micelles and spherical micelles). This study provides important theoretical references and practical guidance for revealing the regulatory mechanisms of carboxyl ionization, the number of polymer star arms, and solution concentration on the self-assembly behavior of amphiphilic block copolymers.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15419–15431 15419–15431"},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00083","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854183","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":"Activation of the PERK Branch of the UPR as a Strategy for Improving Outcomes in Acute Ischemic Stroke","authors":"Xiangzhu Li,&nbsp;Dongting Lu,&nbsp;Lei Zou,&nbsp;Lijuan Ma,&nbsp;Yukun Yang,&nbsp;Xingyun Quan,&nbsp;Wei Song,&nbsp;Qinlian Ye,&nbsp;Hui-lun Lu,&nbsp;Ulf Brockmeier,&nbsp;Yanxia Zhou*,&nbsp;Guodong Huang* and Ya-chao Wang*,&nbsp;","doi":"10.1021/acsomega.5c0012510.1021/acsomega.5c00125","DOIUrl":"https://doi.org/10.1021/acsomega.5c00125https://doi.org/10.1021/acsomega.5c00125","url":null,"abstract":"<p >Brain ischemia disrupts endoplasmic reticulum (ER) dynamics, causes ER stress, and triggers the unfolded protein response (UPR). During the UPR, protein kinase RNA-like ER kinase (PERK) phosphorylates eIF2α, shutting down global protein synthesis, inhibits protein synthesis, and provides neuroprotection during acute ischemic stroke. Herein, middle cerebral artery occlusion/reperfusion (MCAO/R) and PERK neuron-specific deletion conditional knockout mice were employed to observe the function and mechanisms of PERK. CCT020312, a novel selective PERK activator, specifically activates PERK and provides neuroprotection both in vivo and in vitro stroke models. Additionally, CCT020312 enhanced neuronal survival and cerebral microvessels and decreased the level of astrogliosis in acute ischemic stroke mice. Furthermore, in vivo experiments demonstrated that CCT020312 not only prevented apoptosis but also enhanced the PERK/p-eIF2α/LC3-II autophagy signaling pathway in MCAO/R mice. In conclusion, our study supports the potential therapeutic value of targeting PERK in acute ischemic stroke, offering a promising strategy for enhancing stroke outcomes through the modulation of protein synthesis and the autophagy pathway.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15461–15470 15461–15470"},"PeriodicalIF":3.7,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00125","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854018","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":"8-Aminoquinoline-Based Promising Zn Complexes with Dicyanamide and Tricyanomethane Anions: Supramolecular R44(8)/R22(16) Synthons, DFT Rationalization, and Biological Insights","authors":"Suman Hazra,&nbsp;Dhrubajyoti Majumdar*,&nbsp;Jessica Elizabeth Philip,&nbsp;Bouzid Gassoumi,&nbsp;Antonio Frontera,&nbsp;Sourav Roy,&nbsp;Houcine Ghalla and Sudipta Dalai*,&nbsp;","doi":"10.1021/acsomega.4c0931210.1021/acsomega.4c09312","DOIUrl":"https://doi.org/10.1021/acsomega.4c09312https://doi.org/10.1021/acsomega.4c09312","url":null,"abstract":"<p >Considering the new crystal engineering integrity utilizing the DFT and the issues surrounding antimicrobial resistance in complexes, there is a pressing need to tackle antifungal photodynamic therapy about global health challenges. Within the sphere of this study, we meticulously introduce the synthesis, characterization, and single-crystal structure of two 8-aminoquinoline-based Zn complexes [Zn{(8-AMQ) (X)}₂], X = dca (<b>1</b>) and TCM (<b>2</b>). The X-ray study reveals that the complexes crystallize in the monoclinic and triclinic space groups <i>P</i>2₁/<i>c</i> and <i>P</i>-1. The crystal packing in both complexes feature N–H···N hydrogen bonds as well as weak C–H···N interactions. The Hirshfeld surface provides quantitative insight into various supramolecular interactions, including π···π stacking, at large Cg···Cg distances. FMO supports the complexes' conductive behavior, excellent stability, and reactivity parameters. DOS investigation suggests good conductivity and reactivity properties. NBO analyzed that <b>2</b> exhibits a greater reactive and high potential charge transfer mechanism. The QTAIM/NCI-RDG plot ensured N···Zn/H···N interactions and explored new supramolecular <i>R</i>₄⁴ (8)/<i>R</i>₂²(16) crystal engineering synthons. The Trypan blue exclusion method was used to evaluate cytotoxicity against the DLA cell line, demonstrating <b>1</b>'s effectiveness against the cell, the lowest % of cell death, and a promising anticancer agent. The Zn complex antifungal photodynamic therapy finding showed significant activity against <i>C. albicans</i>.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"14770–14786 14770–14786"},"PeriodicalIF":3.7,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09312","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854353","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":"Synthesis of BaSiH6 Hydridosilicate at High Pressures─A Bridge to BaSiH8 Polyhydride","authors":"Doreen C. Beyer,&nbsp;Kristina Spektor*,&nbsp;Olga Yu Vekilova,&nbsp;Jekabs Grins,&nbsp;Paulo H. Barros Brant Carvalho,&nbsp;Logan J. Leinbach,&nbsp;Michael Sannemo-Targama,&nbsp;Shrikant Bhat,&nbsp;Volodymyr Baran,&nbsp;Martin Etter,&nbsp;Asami Sano-Furukawa,&nbsp;Takanori Hattori,&nbsp;Holger Kohlmann,&nbsp;Sergei I. Simak and Ulrich Häussermann*,&nbsp;","doi":"10.1021/acsomega.4c1050210.1021/acsomega.4c10502","DOIUrl":"https://doi.org/10.1021/acsomega.4c10502https://doi.org/10.1021/acsomega.4c10502","url":null,"abstract":"<p >Hydridosilicates featuring SiH₆ octahedral moieties represent a rather new class of compounds with potential properties relating to hydrogen storage and hydride ion conductivity. Here, we report on the new representative BaSiH₆ which was obtained from reacting the Zintl phase hydride BaSiH_∼1.8 with H₂ fluid at pressures above 4 GPa and subsequent decompression to ambient pressure. Its monoclinic crystal structure (<i>C</i>2/<i>c</i>, <i>a</i> = 8.5976(3) Å, <i>b</i> = 4.8548(2) Å, <i>c</i> = 8.7330(4) Å, β = 107.92(1)°, <i>Z</i> = 4) was characterized by a combination of synchrotron radiation powder X-ray diffraction, neutron powder diffraction, and DFT calculations. It consists of complex SiH₆^2– ions (<i>d</i>_Si–H ≈ 1.61 Å), which are octahedrally coordinated by Ba²⁺ counterions. The arrangement of Ba and Si atoms deviates only slightly from an ideal fcc NaCl structure with <i>a</i> ≈ 7 Å. IR and Raman spectroscopy showed SiH₆^2– bending and stretching modes in the ranges 800–1200 and 1400–1800 cm^–1, respectively, in agreement with a hypervalent Si–H bonding situation. BaSiH₆ is thermally stable up to 95 °C above which decomposition into BaH₂ and Si takes place. DFT calculations indicated a direct band gap of 2.5 eV and confirmed that at ambient pressure BaSiH₆ is a thermodynamically stable compound in the ternary Ba–Si–H system. The discovery of BaSiH₆ consolidates the compound class of hydridosilicates, accessible from hydrogenations of silicides at gigapascal pressures (&lt;10 GPa). The structural properties of BaSiH₆ suggest that it presents an intermediate (or precursor) for further hydrogenation at considerably higher pressures to the predicted superconducting polyhydride BaSiH₈ [Lucrezi, R.; et al. <i>npj Comput. Mater.</i> <b>2022</b>, <i>8</i>, 119] whose structure is also based on a NaCl arrangement of Ba and Si atoms but with Si in a cubic environment of H.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15029–15035 15029–15035"},"PeriodicalIF":3.7,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10502","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853954","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":"Effects of Nitro-Substitution on the Spectroscopic and Self-Assembly Properties of BODIPY Dyes","authors":"Caroline Gwaro,&nbsp;Caroline Ndung’U,&nbsp;Petia Bobadova-Parvanova,&nbsp;Dylan Goliber,&nbsp;Quynh Do,&nbsp;Ashley R. Walker,&nbsp;Evan Murders,&nbsp;Daniel LaMaster,&nbsp;Frank R. Fronczek,&nbsp;Jayne Garno and Maria da Graça H. Vicente*,&nbsp;","doi":"10.1021/acsomega.4c0879910.1021/acsomega.4c08799","DOIUrl":"https://doi.org/10.1021/acsomega.4c08799https://doi.org/10.1021/acsomega.4c08799","url":null,"abstract":"<p >A series of boron dipyrromethene (BODIPY) dyes were nitrated in high yields using nitronium tetrafluoroborate at positions 2, 3, and 2,6 of the BODIPY core. This method allows for the regioselective nitration of the pyrrolic positions under milder conditions than previously reported methods. The photophysical properties and electronic transitions of these BODIPYs were investigated by using UV–vis spectroscopy, fluorescence spectroscopy, and density-functional theory (DFT) calculations. The introduction of one nitro group dramatically increases the dipole moment of the molecule, induces marked blue shifts in the absorption and emission bands, decreases the molar absorptivity, and increases the Stokes shifts of the BODIPYs. When a second nitro group is symmetrically introduced, the calculated dipole moments of the BODIPYs decrease in both the ground and excited states. Our studies show that the spectroscopic and self-assembly properties of nitro-substituted BODIPYs are highly dependent on solvent polarity and polarizability. In a polar organic solvent, nitro-substitution tends to quench the characteristic fluorescence of BODIPYs, while in a nonpolar solvent, significantly higher absolute fluorescence quantum yields are observed. On the other hand, aggregates are formed in aqueous solution, as observed by atomic force microscopy (AFM). Our results suggest a potential application of nitro-BODIPYs as polarity sensors.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"14723–14737 14723–14737"},"PeriodicalIF":3.7,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c08799","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854352","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}