ACS Omega最新文献

{"title":"Synthetic Multidomain Proteins Containing Unstructured and α-Helical Linkers Reveal a Differential Impact of Molecular Crowding on Catalytic Activity and Conformation","authors":"Asfia Sultana,&nbsp;, ,&nbsp;Anupriya M. Geethakumari,&nbsp;, ,&nbsp;Wesam S. Ahmed,&nbsp;, and ,&nbsp;Kabir H. Biswas*,&nbsp;","doi":"10.1021/acsomega.5c01556","DOIUrl":"https://doi.org/10.1021/acsomega.5c01556","url":null,"abstract":"<p >Molecular crowding has been shown to impact both enzymatic activity and protein conformation individually. However, a simultaneous assessment of its effect on the two parameters, especially in multidomain proteins, has not yet been reported. Here, utilizing multidomain proteins containing the mNeonGreen (mNG) fluorescent protein and the NanoLuc (NLuc) luciferase fused by either unstructured or α-helical linkers of different lengths, we report a differential impact of molecular crowding on the enzymatic activity and protein conformation in a linker and crowder size-dependent manner. Specifically, Gaussian accelerated molecular dynamics (GaMD) simulations with representative unstructured and α-helical linkers revealed differences in their structural dynamics. Simultaneous monitoring of enzymatic activity through NLuc bioluminescence and protein conformation through Bioluminescence Resonance Energy Transfer between NLuc (donor) and mNG (acceptor) revealed both polyethylene glycol molecular weight-dependent and linker length-dependent impacts on NLuc enzymatic activity and conformation of an unstructured linker-containing multidomain protein. Further, multidomain proteins containing α-helical linkers of different lengths revealed a pronounced impact of molecular crowding on NLuc enzymatic activity and a differential impact on protein conformation. Overall, through simultaneous monitoring of the impact of molecular crowding on enzymatic activity and protein conformation, we reveal a differential impact of molecular crowding on multidomain proteins containing different linkers and thus aid in further understanding the impact of molecular crowding on multidomain protein structure and function.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47879–47893"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c01556","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319417","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":"Insights into the Antimicrobial Mechanism of Piezoelectric Materials","authors":"Joana Moreira,&nbsp;, ,&nbsp;Žiga Pandur,&nbsp;, ,&nbsp;Margarida Fernandes,&nbsp;, ,&nbsp;Pedro Martins,&nbsp;, ,&nbsp;Vítor Correia,&nbsp;, ,&nbsp;Senentxu Lanceros-Mendez*,&nbsp;, and ,&nbsp;David Stopar*,&nbsp;","doi":"10.1021/acsomega.5c06348","DOIUrl":"https://doi.org/10.1021/acsomega.5c06348","url":null,"abstract":"<p >Physical disruption of bacterial integrity with piezoelectric materials offers a promising alternative to conventional bactericidal chemical treatments. In this study, we investigated the mechanisms of the antibacterial effect of mechanically stimulated poly(vinylidene fluoride-<i>co</i>-trifluoroethylene) (P(VDF–TrFE)) piezoelectric material on <i>Escherichia coli</i> cells with modified cell wall layers. Cells with modified peptidoglycan layer, outer membrane, or extracellular polymer matrix were tested for piezoelectric susceptibility either in direct contact with the piezoelectric material or in suspension after mechanical stimulation of the piezoelectric material, during the exponential and stationary growth phase. The results show that the P(VDF–TrFE) material can electrostatically inhibit the growth of <i>E. coli</i>. The antibacterial efficacy can be further enhanced by the piezoelectric effect under mild mechanical stimulation at 1 Hz. Since most chemical antibacterial agents are effective against exponentially growing bacterial cells, it is a significant finding that piezoelectric stimulation is also very effective against stationary cells. The reduction of surface charges by cell wall modifications increased the resistance of bacteria to the electrostatic effects of P(VDF–TrFE), but the antibacterial effect could be enhanced by piezoelectricity. Piezoelectric antimicrobial enhancement was most pronounced on cells with disrupted peptidoglycan layer and extracellular matrix removed. Based on the results of this study, one can envision an application of P(VDF–TrFE)-coated materials on “high-touch” surfaces, such as light switches, doorknobs or countertops, that could be piezoelectrically stimulated by touch, providing an efficient and seamless solution for antibacterial surfaces.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48642–48651"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06348","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319452","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":"Experimental and Numerical Investigations of Soot Formation in the Laminar to Turbulent Transition of an Acetylene Diffusion Flame","authors":"Shijun Chen,&nbsp;, ,&nbsp;Yanghui Ye,&nbsp;, ,&nbsp;Bin Wang,&nbsp;, ,&nbsp;Haofu Wu,&nbsp;, ,&nbsp;Zhiguo Zhang*,&nbsp;, ,&nbsp;Shifeng Wang,&nbsp;, and ,&nbsp;Guoneng Li,&nbsp;","doi":"10.1021/acsomega.5c05165","DOIUrl":"https://doi.org/10.1021/acsomega.5c05165","url":null,"abstract":"<p >Soot formation from incomplete hydrocarbon combustion poses significant challenges for emission control in propulsion systems. This study employed experimental and numerical methods to investigate the transition process of the acetylene diffusion flame from laminar to turbulent flows, with particular focus on the evolutions of the soot formation rate (<i>ṁ</i>_soot), flame temperature (<i>T</i>), and sound pressure level (SPL). Results from different regimes indicate the following: (1) In the laminar state, <i>ṁ</i>_soot increased linearly with <i>Re</i>, with a growth rate positively correlated with the tube diameter. (2) After entering the transitional state, <i>ṁ</i>_soot decreased exponentially by over 95%; <i>T</i> gradually increased by 150 K; and both SPL and the standard deviation of <i>T</i> (σ_<i>T</i>) initially rose and then declined. (3) After entering the fully turbulent state, SPL increased again whereas σ_<i>T</i> stabilized at 14. When <i>Re</i> was decreased from the critical value at the occurrence of lift-off, the lifted flame could be maintained within the fully turbulent region (named as the reverse lifted flame) and ended upon entering the transitional region. <i>ṁ</i>_soot of the reverse lifted flame was about 2 to 3 times that of the attached flame, which was due to the enhanced O₂ entrainment from the bottom of the flame.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48257–48271"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05165","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319413","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":"Efficient Emulsifier-Free Emulsion Copolymerization of Functional Nanoparticles Using Biobased Itaconic Acid","authors":"Preeyaporn Chaiyasat,&nbsp;, ,&nbsp;Netnapha Kamlangmak,&nbsp;, ,&nbsp;Chutinun Thongbai,&nbsp;, and ,&nbsp;Amorn Chaiyasat*,&nbsp;","doi":"10.1021/acsomega.5c04061","DOIUrl":"https://doi.org/10.1021/acsomega.5c04061","url":null,"abstract":"<p >This study investigates the emulsifier-free emulsion polymerization of functional copolymer nanoparticles via a free radical mechanism using potassium persulfate (KPS) as the initiator at 70 °C under. The copolymerization involved styrene (S) with either methacrylic acid (MAA), a conventional petrochemical-derived monomer, or itaconic acid (IA), a renewable monomer derived from biomass fermentation. IA exhibited superior water solubility and functionality due to its two carboxylic acid groups per molecule, enhancing polymerization rate and particle stability. The optimal synthesis’s P(S-IA) nanoparticles were achieved using 8 mol % IA with pH adjustment at 30 min after initiation, enabling high solid content preparation while maintaining colloidal stability. It demonstrated significantly improved performance over P(S-MAA) and polystyrene (PS), including complete monomer conversion (∼100%) within 5 h, reduced average particle size (∼200 nm), and minimal coagulation (∼10 wt %) at 30 wt % solid content. In contrast, PS systems exhibited coagulation levels of up to 20% at only 10 wt % solid content, whereas P(S-MAA) presented coagulation levels of up to 38% under similar conditions. These findings highlight the potential of IA-based functional nanoparticles for ion separation and environmental remediation as precursors for hybrid materials in photocatalysis.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48051–48060"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c04061","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319423","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 Development, Evolution, and Main Controlling Factors of Gypsum Moldic Vugs in Ma541, Central Ordos Basin","authors":"Jiang He,&nbsp;, ,&nbsp;Chuanjiang Tang,&nbsp;, ,&nbsp;Gang Zhao*,&nbsp;, ,&nbsp;Jia Du,&nbsp;, ,&nbsp;Xiaohan Mei,&nbsp;, ,&nbsp;Zihan Zhang,&nbsp;, ,&nbsp;Zhongjun Zhao,&nbsp;, and ,&nbsp;Jian Yao,&nbsp;","doi":"10.1021/acsomega.5c04639","DOIUrl":"https://doi.org/10.1021/acsomega.5c04639","url":null,"abstract":"<p >This study focuses on Member 5₄¹ of the Majiagou Formation in the central Ordos Basin. By comprehensively applying analytical techniques such as core observation, X-ray diffraction (XRD), and carbon and oxygen isotope analysis, it systematically reveals the development and evolution patterns of gypsum moldic pores. The study finds that gypsum moldic pores are mainly hosted in gypsum-bearing dolomites, and their development process is superimposed and modified by multiple diagenetic stages, including a sedimentary environment, epigenetic meteoric freshwater dissolution with differential filling, and burial dissolution enlargement. During the syngenetic stage, anhydrite commonly occurs as small nodules or euhedral prismatic crystals, mostly hosted in the micritic dolomite matrix, with significant stratigraphically controlled spatiotemporal distribution. Vertically, it shows enrichment during regression periods; horizontally, it distributes in a zonal pattern along the shallow-water basin-margin flat subenvironment between the Shaanxi Depression and the Central PaleoUplift structural belt of the Majiagou period. In the epigenetic diagenetic stage, meteoric freshwater intruded along fractures and the dissolution of anhydrite nodules, accompanied by a network of fractured and fragmented seams, jointly formed the early gypsum mold pore network. These pores were often filled to varying degrees with finely microscopic dolomite, vadose silt, or calcite. Controlled by differential karstification in paleokarst geomorphic units, the filling degree of gypsum mold pores shows horizontal differentiation, increasing gradientally from the western paleogeomorphic highlands to the eastern paleogeomorphic trenches. The burial diagnostic stage was dominated by secondary dissolution, mainly involving further enlargement of gypsum moldic pores, dissolution of intergranular pores in vadose silt, and dissolution of the dolomite bedrock. Taking Submember 513 as an example, the analysis shows that major producing areas, such as Hengshan-Jingbian-Zhangqu, were distributed in a gypsum–dolomite flat environment during the sedimentary period, located in the paleogeomorphic unit of the weathering crust karst platform in the epigenetic stage, with moderate-to-weak karst intensity. A large number of gypsum mold pore networks developed here, without undergoing intense erosion or calcite filling, and were further improved by superimposed burial dissolution, leading to the large-scale development of high-quality reservoirs. This reveals the development pattern of gypsum mold pores and the three-factor reservoir-controlling mechanism characterized by “material basis of gypsum–dolomite flat─effective epigenetic dissolution with weak filling─superimposed burial modification.” The results provide a theoretical basis for the evaluation of carbonate reservoirs in similar basins.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48155–48166"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c04639","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanism of Action and Anti-Inflammatory Activity of Pestalotioquinol A, a Fungus-Derived Cytoprotective Compound","authors":"Yukine Tsurukawa,&nbsp;, ,&nbsp;Yumi Katayama,&nbsp;, ,&nbsp;Kazuki Kanno,&nbsp;, ,&nbsp;Kanna Sato,&nbsp;, ,&nbsp;Yuka Suzuki,&nbsp;, ,&nbsp;Hironobu Murakami,&nbsp;, ,&nbsp;Shiro Takeda,&nbsp;, ,&nbsp;Motoharu Sakaue,&nbsp;, ,&nbsp;Kazuyuki Sogawa,&nbsp;, ,&nbsp;Yo Shinoda,&nbsp;, ,&nbsp;Masaki Nagane,&nbsp;, ,&nbsp;Naoyuki Aihara,&nbsp;, and ,&nbsp;Shinji Kamisuki*,&nbsp;","doi":"10.1021/acsomega.5c08189","DOIUrl":"https://doi.org/10.1021/acsomega.5c08189","url":null,"abstract":"<p >Pestalotioquinol A (pesA) is a novel cytoprotective natural compound previously discovered among <i>Pestalotiopsis microspora</i> metabolites. PesA protects PC12 cells against cell death induced by a peroxynitrite donor, a reactive nitrogen species (RNS). In this study, we analyzed the mechanism of action of pesA and aimed to identify its target proteins. We revealed that the cytoprotective activity of pesA was specific to RNS, such as peroxynitrite and nitric oxide. A cellular thermal shift assay (CETSA) revealed elongation factor 1-α1 (EF1α1) as a potential pesA-binding protein. Cilostazol targeting EF1α1 displayed cytoprotective activity similar to pesA. EF1α1 knockdown increased peroxynitrite sensitivity and reduced the protective activity of pesA, suggesting that EF1α1 serves as a potential target. As RNSs are linked to inflammation, we examined the anti-inflammatory activity of pesA. PesA inhibited lipopolysaccharide-stimulated proinflammatory cytokine production in RAW264.7 cells. In an inflammatory bowel disease model mice, pesA significantly suppressed colon shortening and ameliorated total histopathological scores. PesA could help elucidate RNS-related events and serve as a lead compound for developing anti-inflammatory agents.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"49243–49251"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c08189","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319420","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":"Fundamental Discoveries in Enzymology through Undergraduate Research","authors":"Sudeep Bhattacharyya*,&nbsp; and ,&nbsp;Sanchita Hati*,&nbsp;","doi":"10.1021/acsomega.5c07487","DOIUrl":"https://doi.org/10.1021/acsomega.5c07487","url":null,"abstract":"<p >Undergraduate research has long been recognized as a powerful catalyst for academic and professional development. Many institutions, particularly Primarily Undergraduate Institutions (PUIs), actively promote and support undergraduate research through a variety of initiatives. In this paper, we describe our efforts to engage undergraduate students in authentic and challenging research projects focused on the structure–function-dynamics relationships in multidomain proteins. These projects were pursued through both traditional and course-embedded research models. We highlight the novel contributions of our student researchers to the broader field of enzymology, whose work has led to new insights in the field and resulted in several publications in peer-reviewed journals. Through their research experiences, students not only developed essential laboratory skills and expanded their scientific toolkits but also gained meaningful exposure to real-world problem-solving. These opportunities significantly enhanced their analytical and critical thinking abilities, strengthening their competitiveness for graduate studies and career advancement. Taken together, engaging undergraduates in research helps facilitate discoveries, cultivates a new cohort of future scientists, educators, and a scientifically skilled and empowered workforce.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"47831–47846"},"PeriodicalIF":4.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c07487","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319422","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":"Using Resonance-Enhanced Multiphoton Ionization Time-of-Flight Mass Spectrometry to Quantitatively Evaluate the Transfer Behavior of A Compound in An Oil-in-Water-in-Oil Emulsion during Preparation","authors":"Minori Minami,&nbsp; and ,&nbsp;Tomohiro Uchimura*,&nbsp;","doi":"10.1021/acsomega.5c05012","DOIUrl":"https://doi.org/10.1021/acsomega.5c05012","url":null,"abstract":"<p >In the present study, an oil-in-water-in-oil (O₁/W/O₂) emulsion during preparation was measured in real time by resonance-enhanced multiphoton ionization time-of-flight mass spectrometry (REMPI-TOFMS), and the behavior of a compound in the O₁ phase could be evaluated as it transferred to the O₂ phase due to differences in the stirring speeds and preparation temperatures. By applying a two-step emulsification method to prepare an O₁/W/O₂ emulsion, the time constants for the transfer of a compound at a preparation temperature of 23 °C were calculated to be 3.6 ± 0.3 and 2.0 ± 0.1 min at stirring speeds of 300 and 500 rpm, respectively. The corresponding time constants at a preparation temperature of 7 °C became longer─7.8 ± 0.7 and 4.2 ± 0.2 min, respectively. Based on these values, the calculated rate constants were found to be directly proportional to the practical stirring speed used for the preparation of the O₁/W/O₂ emulsion. The transfer of a compound from the O₁ to the O₂ phase in an O₁/W/O₂ emulsion after preparation normally occurs because of the concentration gradient. Regarding the actual transfer of components during the preparation process, the transfer is assumed to not be driven solely by the concentration gradient from the O₁ to the O₂ phase. Rather, processes associated with preparation, such as the decrease in the size of W droplets due to subdivision, which facilitates transfer, as well as to the direct transfer (dissolution) of O₁ components to the O₂ phase during the subdivision process, are thought to play a significant role. REMPI-TOFMS enables the direct analysis of emulsions, and allows a quantitative evaluation of the component-transfer behavior that occurs during the preparation of an O₁/W/O₂ emulsion.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48212–48219"},"PeriodicalIF":4.3,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05012","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319341","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":"Cr(I)–Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 Handshake","authors":"Andrej Hlinčík,&nbsp;, ,&nbsp;Michal Malček,&nbsp;, ,&nbsp;Karol Lušpai,&nbsp;, ,&nbsp;Jozef Kožíšek,&nbsp;, and ,&nbsp;Lukas Bucinsky*,&nbsp;","doi":"10.1021/acsomega.5c06364","DOIUrl":"https://doi.org/10.1021/acsomega.5c06364","url":null,"abstract":"<p >In this article, a Cr^I–Cr^I-based system stabilized by two monovalent terphenyl ligands Ar′CrCrAr′ (Ar′ = C₆H₂-2,6(C₆H₃-2,6-Pr₂ⁱ)₂-4-SiMe₃) is revisited. It is shown that multideterminant <i>ab initio</i> (CASSCF, NEVPT2) and DFT (BLYP, B3LYP as well as ωB97X-D, M06–2X, and B3LYP-GD3) calculations are capable of addressing this system in a consistent way: the spin state ordering, the presence of antiferromagnetic interaction within the Cr^I–Cr^I moiety, and the optimized geometry. Singlet is found to be the ground state by all methods, the broken-symmetry (BS) one in the case of DFT. The singlet CASSCF effective bond order of 3.36 is well resolved by BS singlet BLYP delocalization index (3.15) and Mayer bond order (3.19). The antiferromagnetic interaction is found non-negligible in the CASSCF wave function, with the weight of two open-shell singlet determinants being 31%. In the case of geometry optimizations, singlet NEVPT2 and BS singlet BLYP are able to assess the “experimental” geometry (<i>d</i>_Cr–Cr ∼ 1.7 Å) while singlet CASSCF and BS singlet B3LYP lead to a longer Cr^I–Cr^I bond length (<i>d</i>_Cr–Cr &gt; 2.5 Å). The restricted singlet B3LYP and BLYP calculations are energetically disfavored, unstable, and tend to a larger covalency (bond order of four), but address the geometry of the system well, with <i>d</i>_Cr–Cr values of 1.65 and 1.60 Å, respectively.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48652–48661"},"PeriodicalIF":4.3,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c06364","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319414","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":"Cardioprotective and Antihyperlipidemic Effects of Arthrospira maxima Phycobiliproteins in a Prediabetic Rat Model of Acute Myocardial Infarction","authors":"Van Dan Castro-Gerónimo,&nbsp;, ,&nbsp;Alberto Sánchez-Medina,&nbsp;, ,&nbsp;Germán Alberto Chamorro-Cevallos,&nbsp;, ,&nbsp;Candelaria Galván-Colorado,&nbsp;, ,&nbsp;Israel Ramírez-Sánchez,&nbsp;, ,&nbsp;Enrique Méndez-Bolaina*,&nbsp;, and ,&nbsp;Rosa Virginia García-Rodríguez*,&nbsp;","doi":"10.1021/acsomega.5c05120","DOIUrl":"https://doi.org/10.1021/acsomega.5c05120","url":null,"abstract":"<p ><i>Arthrospira maxima</i> (Am) is a filamentous cyanobacterium with multiple nutraceutical components, such as essential amino acids, proteins, secondary metabolites, and pigments, such as β-carotene and phycobiliproteins. Am phycobiliproteins are water-soluble proteins and accessory pigments involved in the photosynthetic process with multiple beneficial health effects, such as antiviral, anticancer, and antioxidant. The aim of this work was to analyze the cardioprotective and antihyperlipidemic effects of Am and Am phycobiliproteins ((ExPhy) containing 76% C-phycocyanin (C-PC), 18.4% allophycocyanin (APC), and 3.8% phycoerythrin (PE)) in an acute myocardial infarction model. Methods: Prediabetic Wistar rats were administered with ExPhy (6.75 mg/kg, 12.50 mg/kg, 75 mg/kg) and Am (500 mg/kg) for 21 days, then the ischemia/reperfusion model was performed (1/4) measuring infarct area vs healthy area, in addition to biochemical lipid tests. Results: A reduction in cardiac necrotic damage produced by ischemia was found, as well as a reduction in total cholesterol and LDL cholesterol without significant differences in triglycerides and HDL; however, a reduction in the atherogenic index was observed in the doses of ExPhy 12.50 mg/kg and Am 500 mg/kg administered subchronically. Conclusion: Am and ExPhy showed cardioprotective and antihyperlipidemic action in the prediabetic rat model, because of its ability to modulate key signaling pathways involved in cell survival, inflammation, and lipid metabolism, hence acting as potential adjuvants against damage caused by cardiac ischemia and reperfusion.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 41","pages":"48220–48227"},"PeriodicalIF":4.3,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.5c05120","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319442","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}