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Dopant-Free Spiro-OMe2 Imidazole-Based Hole-Transporting Material for Stable and Low-Cost Organic-Inorganic Perovskite Solar Cell.
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 eCollection Date: 2024-12-17 DOI: 10.1021/acsomega.4c05440
Leila Haji-Khan Mirzaei, Hashem Shahroosvand, Afsaneh Farokhi, Elahe Bayat, Sebastiano Bellani, Cosimo Anichini, Mohsen Ameri, Francesco Bonaccorso
{"title":"Dopant-Free Spiro-OMe<sub>2</sub> Imidazole-Based Hole-Transporting Material for Stable and Low-Cost Organic-Inorganic Perovskite Solar Cell.","authors":"Leila Haji-Khan Mirzaei, Hashem Shahroosvand, Afsaneh Farokhi, Elahe Bayat, Sebastiano Bellani, Cosimo Anichini, Mohsen Ameri, Francesco Bonaccorso","doi":"10.1021/acsomega.4c05440","DOIUrl":"10.1021/acsomega.4c05440","url":null,"abstract":"<p><p>The engineering of charge transport materials, with electronic characteristics that result in effective charge extraction and transport dynamics, is pivotal for the realization of efficient perovskite solar cells (PSCs). Herein, we elucidate the critical role of terminal substituent methoxy groups (-OCH<sub>3</sub>) on the bandgap tuning of the spiro-like hole transport materials (HTMs) to realize performant and cost-effective PSCs. By considering spiro-OMeTAD as the benchmark HTM, we kept the backbone of spiro while replacing diphenylamine with phenanthrenimidazole. This approach significantly decreases the cost of spiro-OMeTAD by reducing the cost of the ancillary group from 0.051 to 0.012 $/g. By increasing the number of methoxy groups on the ancillary ligand from four to eight, the power conversion efficiency (PCE) of the corresponding PSCs containing dopants passed from 17.10% to 18.70%, approaching the value achieved using spiro-OMeTAD containing dopants (PCE = 19.26%). Remarkably, the devices based on dopant-free spiro-OMeTAD have shown a significant loss of PCE, which decreased from 12.9% to 10.1% after 300 h (to 8.2% after 600 h) of light soaking at an open circuit voltage. On the contrary, the cells based on the designed dopant-free HTM demonstrated optimal PCE retention, experiencing a minor drop from 14.4% to 14.1% and 13.2% after 300 and 600 h, respectively, of light soaking at open-circuit voltage.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49132-49142"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11656386/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875345","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}
引用次数: 0
Innovative Emulsifiers in Cosmetic Products: A Patent Review (2013–2023) 化妆品中的创新乳化剂:专利回顾(2013-2023 年)
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 DOI: 10.1021/acsomega.4c0730510.1021/acsomega.4c07305
Natalia Cortes, Izabel Almeida Alves and Diana Marcela Aragón*, 
{"title":"Innovative Emulsifiers in Cosmetic Products: A Patent Review (2013–2023)","authors":"Natalia Cortes,&nbsp;Izabel Almeida Alves and Diana Marcela Aragón*,&nbsp;","doi":"10.1021/acsomega.4c0730510.1021/acsomega.4c07305","DOIUrl":"https://doi.org/10.1021/acsomega.4c07305https://doi.org/10.1021/acsomega.4c07305","url":null,"abstract":"<p >The cosmetics industry, characterized by innovation and dynamism, is constantly undergoing research, often guided by market trends. Although it covers various sectors, emulsifiers have had a notable impact on its development. Numerous products depend on these components, and continuous research has led to the creation of ever-better products. This Review analyzes emulsifiers for cosmetic use patented between 2013 and 2023, using Espacenet as the main database. Fifty-one patents were examined, considering the annual growth in publications, their geographic distribution, types of emulsifiers, their chemical and physical properties, chemical structures, emulsification mechanisms, and systems formed. An increase in the publication of patents was observed, with some decreases in certain years, highlighting that 86% of the patents come from China. The classification of emulsifiers revealed a predominance of those of natural origin, followed by polymeric, synthetic, and defined molecule compounds. The emulsification mechanisms of each group and the systems they formed according to the patents were also reviewed. In addition, trends in the physical and chemical properties of the emulsifiers were identified. This characterization demonstrates the growth in emulsifier research, which allows for the improvement of emulsions on the market, offering greater stability and functionality to develop superior cosmetic products.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"48884–48898 48884–48898"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07305","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842681","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}
引用次数: 0
Silver Nanowire-Coated Porous Alginate Films for Wound Dressing Applications: Antibacterial Activity, Cell Proliferation, and Physical Characterization
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 DOI: 10.1021/acsomega.4c0246710.1021/acsomega.4c02467
Nilay Kahya, Aslin Kartun, Işık Neslişah Korkut, Canan Usta, Dürdane Serap Kuruca and Alper Gürarslan*, 
{"title":"Silver Nanowire-Coated Porous Alginate Films for Wound Dressing Applications: Antibacterial Activity, Cell Proliferation, and Physical Characterization","authors":"Nilay Kahya,&nbsp;Aslin Kartun,&nbsp;Işık Neslişah Korkut,&nbsp;Canan Usta,&nbsp;Dürdane Serap Kuruca and Alper Gürarslan*,&nbsp;","doi":"10.1021/acsomega.4c0246710.1021/acsomega.4c02467","DOIUrl":"https://doi.org/10.1021/acsomega.4c02467https://doi.org/10.1021/acsomega.4c02467","url":null,"abstract":"<p >In the present study, porous calcium alginate films have been developed by the addition of 0.02, 0.1, and 0.5% (w/v) PVA to sodium alginate film solutionss. Poly(vinyl) alcohol played the role of a pore-forming agent for calcium alginate films, and the controlled pore sizes of the films were investigated by scanning electron microscopy and Fourier transform infrared spectroscopy analyses. Human fibroblast cell attachment was performed on the porous calcium alginate films (0.5-Ca-Alg), and then the film was coated with 1 and 3 wt % silver nanowires. Cell proliferation was enhanced on films after the coating of the silver nanowires. The MTT assay was performed on the calcium alginate films and silver nanowire-coated films, and the films were found to be nontoxic to human foreskin fibroblast cells at the end of 72 h of exposure. The existence of silver nanowires on the porous calcium alginate film endowed the material with good antibacterial activity. The swelling ability of the porous and silver nanowire-coated film (0.5-Ca-Alg-1/AgNW) increased by ∼64% in simulated body fluid (pH = 7.4) and distilled water compared to a nonporous film (Ca-Alg). The water vapor transmission rate of Ca-Alg was ∼45% enhanced thanks to the porosity of films and the existence of AgNW. Hereby, it is demonstrated that the novel silver nanowire-doped porous alginate materials would be potential wound dressing agents with desired physical properties, antibacterial activity, and availability to cell proliferation.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49032–49042 49032–49042"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c02467","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842445","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}
引用次数: 0
Decreased Secondary Electron Emission from Aluminum Surface by a Fluorocarbon–Titanium Composite Film
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 DOI: 10.1021/acsomega.4c0684410.1021/acsomega.4c06844
Feipeng Wang*, Jie He, Qi Zhao*, Zhicheng Zhang and Xiao Zhang, 
{"title":"Decreased Secondary Electron Emission from Aluminum Surface by a Fluorocarbon–Titanium Composite Film","authors":"Feipeng Wang*,&nbsp;Jie He,&nbsp;Qi Zhao*,&nbsp;Zhicheng Zhang and Xiao Zhang,&nbsp;","doi":"10.1021/acsomega.4c0684410.1021/acsomega.4c06844","DOIUrl":"https://doi.org/10.1021/acsomega.4c06844https://doi.org/10.1021/acsomega.4c06844","url":null,"abstract":"<p >Multipactor, a vacuum discharge under microwave conditions triggered by secondary electron emission (SEE), plays a critical role in managing the power level of microwave devices. In this study, we developed a fluorocarbon–titanium composite film on aluminum by cosputtering polytetrafluoroethylene (PTFE) and titanium via a controlled temperature and sputtering power ratio (RF power for PTFE to DC power for Ti) to suppress the SEE of Al. The evolution of microtopography and chemical composition of the composite film was evaluated. An increasing power ratio varying from 0.5 to 3.0 is found to change the film surface from scattered island-like bumps to a prominent peak–valley pattern and eventually to a smooth surface with few flat swellings. Elemental analysis revealed that the fluorine-to-carbon (F/C) mole ratio in samples was more significantly influenced by the sputtering power ratio than by the substrate temperature. The SEE yield indicates that the peak–valley pattern prepared by a power ratio of 2 leads to the maximum of the SEE yield curve reducing steeply from 2.99 to 1.23, which is attributed not only to the roughed pattern but also to the high F/C mole ratio owing to the higher capacity of electron trapping by the fluorine atoms.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49411–49421 49411–49421"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c06844","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849932","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}
引用次数: 0
Decreased Secondary Electron Emission from Aluminum Surface by a Fluorocarbon-Titanium Composite Film.
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 eCollection Date: 2024-12-17 DOI: 10.1021/acsomega.4c06844
Feipeng Wang, Jie He, Qi Zhao, Zhicheng Zhang, Xiao Zhang
{"title":"Decreased Secondary Electron Emission from Aluminum Surface by a Fluorocarbon-Titanium Composite Film.","authors":"Feipeng Wang, Jie He, Qi Zhao, Zhicheng Zhang, Xiao Zhang","doi":"10.1021/acsomega.4c06844","DOIUrl":"10.1021/acsomega.4c06844","url":null,"abstract":"<p><p>Multipactor, a vacuum discharge under microwave conditions triggered by secondary electron emission (SEE), plays a critical role in managing the power level of microwave devices. In this study, we developed a fluorocarbon-titanium composite film on aluminum by cosputtering polytetrafluoroethylene (PTFE) and titanium via a controlled temperature and sputtering power ratio (RF power for PTFE to DC power for Ti) to suppress the SEE of Al. The evolution of microtopography and chemical composition of the composite film was evaluated. An increasing power ratio varying from 0.5 to 3.0 is found to change the film surface from scattered island-like bumps to a prominent peak-valley pattern and eventually to a smooth surface with few flat swellings. Elemental analysis revealed that the fluorine-to-carbon (F/C) mole ratio in samples was more significantly influenced by the sputtering power ratio than by the substrate temperature. The SEE yield indicates that the peak-valley pattern prepared by a power ratio of 2 leads to the maximum of the SEE yield curve reducing steeply from 2.99 to 1.23, which is attributed not only to the roughed pattern but also to the high F/C mole ratio owing to the higher capacity of electron trapping by the fluorine atoms.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49411-49421"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11656240/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875341","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}
引用次数: 0
Guiding Competitive Binding Assays Using Protein-Protein Interaction Prediction: The HER2-Affitin Use Case.
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 eCollection Date: 2024-12-17 DOI: 10.1021/acsomega.4c07317
Anna Ranaudo, Ugo Cosentino, Claudio Greco, Giorgio Moro, Alessandro Maiocchi, Elisabetta Moroni
{"title":"Guiding Competitive Binding Assays Using Protein-Protein Interaction Prediction: The HER2-Affitin Use Case.","authors":"Anna Ranaudo, Ugo Cosentino, Claudio Greco, Giorgio Moro, Alessandro Maiocchi, Elisabetta Moroni","doi":"10.1021/acsomega.4c07317","DOIUrl":"https://doi.org/10.1021/acsomega.4c07317","url":null,"abstract":"<p><p>Affitins are a class of small artificial proteins, designed as alternatives to antibodies for therapeutic, diagnostic, and biotechnological applications. Recent patents by Bracco Imaging S.p.A have demonstrated the potential of two engineered affitins for designing imaging probes to detect and monitor human epidermal growth-factor receptor 2 (HER2) levels <i>in vivo</i>. Targeting HER2 is critical, as its overexpression is linked to poor prognosis of several cancer diseases, making it a key marker for treatment strategies and diagnostic tools. Interestingly, these affitins do not compete with the commonly used monoclonal antibodies trastuzumab and pertuzumab for HER2 binding sites, allowing their concurrent use <i>in vivo</i> and making them suitable for imaging or diagnostic purposes. Since these two affitins compete for the same yet unidentified binding site on HER2, structural insights into these interactions are essential for facilitating the design and development of more effective diagnostic tools and treatments. In this study, we used protein-protein docking and molecular dynamics simulations to model the binding of these affitins to HER2. The stability of the predicted complexes was quantified by using the DockQ parameter, a widely used metric for evaluating protein-protein docking predictions. The docking poses were then compared with HER2 sites likely to interact with a protein partner, as predicted by the matrix of local coupling energies method. The combination of these two computational methods allowed for the identification of the most likely docking poses. Comparative analysis with HER2-protein complexes from the Protein Data Bank suggests that both affitins may bind HER2 at the same epitopes as an antibody fragment and an affibody. These findings indicate that targeted competitive binding assays could efficiently reduce the experimental efforts to map the HER2-affitin interactions. The computational approach proposed in this study not only provides insights into this specific case but also establishes a robust framework applicable for facilitating the structural modeling and interaction prediction of other affitin-protein systems.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49522-49529"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11656212/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875391","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}
引用次数: 0
Ellagic Acid Induces DNA Damage and Apoptosis in Cancer Stem-like Cells and Overcomes Cisplatin Resistance.
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 eCollection Date: 2024-12-17 DOI: 10.1021/acsomega.3c08819
Tanima Mandal, Devendra Shukla, Subhamoy Pattanayak, Raju Barman, Rahail Ashraf, Amit Kumar Dixit, Sanjay Kumar, Deepak Kumar, Amit Kumar Srivastava
{"title":"Ellagic Acid Induces DNA Damage and Apoptosis in Cancer Stem-like Cells and Overcomes Cisplatin Resistance.","authors":"Tanima Mandal, Devendra Shukla, Subhamoy Pattanayak, Raju Barman, Rahail Ashraf, Amit Kumar Dixit, Sanjay Kumar, Deepak Kumar, Amit Kumar Srivastava","doi":"10.1021/acsomega.3c08819","DOIUrl":"10.1021/acsomega.3c08819","url":null,"abstract":"<p><p>Cancer stem cells (CSCs) are responsible for chemoresistance and tumor relapse in many solid malignancies, including lung and ovarian cancer. Ellagic acid (EA), a natural polyphenol, exhibits anticancer effects on various human malignancies. However, its impact and mechanism of action on cancer stem-like cells (CSLCs) are only partially understood. In this study, we evaluated the therapeutic potential and underlying molecular mechanism of EA isolated from tropical mango against CSLCs. Herein, we observed that EA treatment reduces the stem-like phenotypes in cancer cells, thereby lowering the cell survival and self-renewal potential of ovarian and lung CSLCs. Additionally, EA treatment limits the populations of lung and ovarian CSLCs characterized by CD133<sup>+</sup> and CD44<sup>+</sup>CD117<sup>+</sup>, respectively. A mechanistic investigation showed that EA treatment induces ROS generation by altering mitochondrial dynamics, causing changes in the levels of Drp1 and Mfn2, which lead to an increased level of accumulation of DNA damage and eventually trigger apoptosis in CSLCs. Moreover, pretreatment with EA sensitizes CSLCs to cisplatin treatment by enhancing DNA damage accumulation and impairing the DNA repair ability of the CSLCs. Furthermore, EA pretreatment significantly reduces cisplatin-induced mutation frequency and improves drug retention in CSLCs, potentially suppressing the development of acquired drug resistance. Taken together, our results demonstrate an unreported finding that EA inhibits CSLCs by targeting mitochondrial function and triggering apoptosis. Thus, EA can be used either alone or in combination with other chemotherepeutic drugs for the management of cancer.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"48988-49000"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11656259/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875366","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}
引用次数: 0
Insights into Rock Wettability Influencing Factors: A Review.
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 eCollection Date: 2024-12-17 DOI: 10.1021/acsomega.4c07387
Xiao Deng, Ahmed Bashir, Muhammad Shahzad Kamal, Arshad Raza, Shirish Patil, Xianmin Zhou, Mohamed Mahmoud, Syed Muhammad Shakil Hussain
{"title":"Insights into Rock Wettability Influencing Factors: A Review.","authors":"Xiao Deng, Ahmed Bashir, Muhammad Shahzad Kamal, Arshad Raza, Shirish Patil, Xianmin Zhou, Mohamed Mahmoud, Syed Muhammad Shakil Hussain","doi":"10.1021/acsomega.4c07387","DOIUrl":"10.1021/acsomega.4c07387","url":null,"abstract":"<p><p>Wetting characteristics of a hydrocarbon reservoir are generally quantified for cost-effective field development. The wetting process of rock by oil is a complex process involving reactions among compounds (rock, oil, and brine), the impact of environmental conditions (temperature, pressure, etc.), and treatment history (coring, transportation, etc.). There has not been much attention given to understanding the mechanisms causing different rock wetting states to quantify rock's wettability. This work aims to provide an in-depth insight into rock wettability influencing factors including CO<sub>2</sub> & H<sub>2</sub>. In addition, advanced computational approaches such as molecular dynamics simulation, computational fluid dynamics, and machine learning for wettability have also been reviewed to govern the undiscovered interactions and mechanisms of this complex process. The key observation is that the polarity of organic components (asphaltenes and long-chain acids) determines the oil wetness in crude oil. In addition, acidic polar organics dominate oil-wetting in carbonate rocks; basic polar organics are key in sandstone. Also, environmental factors such as water films, brine salinity, and pH influence wettability significantly.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"48899-48917"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11656604/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875410","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}
引用次数: 0
Guiding Competitive Binding Assays Using Protein–Protein Interaction Prediction: The HER2–Affitin Use Case
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 DOI: 10.1021/acsomega.4c0731710.1021/acsomega.4c07317
Anna Ranaudo*, Ugo Cosentino, Claudio Greco, Giorgio Moro, Alessandro Maiocchi and Elisabetta Moroni, 
{"title":"Guiding Competitive Binding Assays Using Protein–Protein Interaction Prediction: The HER2–Affitin Use Case","authors":"Anna Ranaudo*,&nbsp;Ugo Cosentino,&nbsp;Claudio Greco,&nbsp;Giorgio Moro,&nbsp;Alessandro Maiocchi and Elisabetta Moroni,&nbsp;","doi":"10.1021/acsomega.4c0731710.1021/acsomega.4c07317","DOIUrl":"https://doi.org/10.1021/acsomega.4c07317https://doi.org/10.1021/acsomega.4c07317","url":null,"abstract":"<p >Affitins are a class of small artificial proteins, designed as alternatives to antibodies for therapeutic, diagnostic, and biotechnological applications. Recent patents by Bracco Imaging S.p.A have demonstrated the potential of two engineered affitins for designing imaging probes to detect and monitor human epidermal growth-factor receptor 2 (HER2) levels <i>in vivo</i>. Targeting HER2 is critical, as its overexpression is linked to poor prognosis of several cancer diseases, making it a key marker for treatment strategies and diagnostic tools. Interestingly, these affitins do not compete with the commonly used monoclonal antibodies trastuzumab and pertuzumab for HER2 binding sites, allowing their concurrent use <i>in vivo</i> and making them suitable for imaging or diagnostic purposes. Since these two affitins compete for the same yet unidentified binding site on HER2, structural insights into these interactions are essential for facilitating the design and development of more effective diagnostic tools and treatments. In this study, we used protein–protein docking and molecular dynamics simulations to model the binding of these affitins to HER2. The stability of the predicted complexes was quantified by using the DockQ parameter, a widely used metric for evaluating protein–protein docking predictions. The docking poses were then compared with HER2 sites likely to interact with a protein partner, as predicted by the matrix of local coupling energies method. The combination of these two computational methods allowed for the identification of the most likely docking poses. Comparative analysis with HER2-protein complexes from the Protein Data Bank suggests that both affitins may bind HER2 at the same epitopes as an antibody fragment and an affibody. These findings indicate that targeted competitive binding assays could efficiently reduce the experimental efforts to map the HER2–affitin interactions. The computational approach proposed in this study not only provides insights into this specific case but also establishes a robust framework applicable for facilitating the structural modeling and interaction prediction of other affitin–protein systems.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49522–49529 49522–49529"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07317","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142849938","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}
引用次数: 0
Experimental Study of Sawdust Syngas Gasification in Bench-Scale Gasifier and Three-Dimensional Numerical Analysis for Syngas Cocombustion in a 600 MW Coal-Fired Boiler Furnace.
IF 3.7 3区 化学
ACS Omega Pub Date : 2024-12-05 eCollection Date: 2024-12-17 DOI: 10.1021/acsomega.4c06787
Lachun Ren, Xinxin Shang, Jingjing Xie, Jiechao Chen, Yanan Gu
{"title":"Experimental Study of Sawdust Syngas Gasification in Bench-Scale Gasifier and Three-Dimensional Numerical Analysis for Syngas Cocombustion in a 600 MW Coal-Fired Boiler Furnace.","authors":"Lachun Ren, Xinxin Shang, Jingjing Xie, Jiechao Chen, Yanan Gu","doi":"10.1021/acsomega.4c06787","DOIUrl":"10.1021/acsomega.4c06787","url":null,"abstract":"<p><p>To comprehensively explore syngas cocombustion technology, gasification experiments in a bench-scale circulating fluidized bed (CFB) and three-dimensional (3D) numerical simulations of a coal-fired boiler furnace have been conducted. In the amplification experiment of biomass gasification, sawdust has been gasified using air, oxygen-enriched air, and steam. The highest heating value of the syngas products reaches 12.3 MJ/m<sup>3</sup> when the equivalence and steam/biomass ratios are adjusted in the ranges of 0.21-0.31 and 0.1-0.5, respectively. Subsequently, 3D numerical simulation has been performed with several kinds of syngas product to analyze the cocombustion characteristics of the boiler furnace. Results demonstrate that the velocity field of the boiler furnace exhibits a well-formed tangential velocity circle and full degree of streamlines. Syngas cocombustion in the coal-fired furnace reduces the temperature extremum in the combustion zone. Radiant heat flux accounts for >88% of the total heat flux in the furnace. The outlet NO concentration in the case of syngas cocombustion is less than that of pure coal combustion, and it is reduced approximately 25 and 40 mg/m<sup>3</sup> at cocombustion ratios of 0.1 and 0.15, respectively.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"9 50","pages":"49387-49396"},"PeriodicalIF":3.7,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11656383/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875385","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}
引用次数: 0
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