Pub Date : 2024-06-29DOI: 10.1021/acsomega.4c04052
Mohammad M. Allaham
This study provides comprehensive elemental, optical, and energy gap characteristics of the E478 single-component epoxy resin. This type of epoxy resin has imperative applications in medium voltage insulation and cold field emission of electrons. X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and hydrogen nuclear magnetic resonance (1H-NMR) were used to study the elemental and structural analyses, ultraviolet photoelectron spectroscopy (UPS) was used to obtain the local work function and the ionization potential energies, and ultraviolet/visible light spectroscopy (UV/VIS) was used to report the optical and energy gap characteristics of the epoxy resin being studied. Moreover, the UPS and UV/VIS analyses were merged to obtain the electron affinity of the E478 epoxy resin and to study the epoxy’s energy band diagram and the tungsten-epoxy interface band structure. The results showed that the E478 epoxy resin is considered an n-type semiconductor of energy gap ∼3.94 eV, local work function ∼3.42 eV, ionization potential ∼6.10 eV, electron affinity ∼2.16 eV, and tungsten-epoxy Schottky contact barrier height ∼2.50 eV.
{"title":"Comprehensive Analysis of E478 Single-Component Epoxy Resin and Tungsten-E478 Interface for Metallic-Polymer Composite Electron Source Applications","authors":"Mohammad M. Allaham","doi":"10.1021/acsomega.4c04052","DOIUrl":"https://doi.org/10.1021/acsomega.4c04052","url":null,"abstract":"This study provides comprehensive elemental, optical, and energy gap characteristics of the E478 single-component epoxy resin. This type of epoxy resin has imperative applications in medium voltage insulation and cold field emission of electrons. X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and hydrogen nuclear magnetic resonance (1H-NMR) were used to study the elemental and structural analyses, ultraviolet photoelectron spectroscopy (UPS) was used to obtain the local work function and the ionization potential energies, and ultraviolet/visible light spectroscopy (UV/VIS) was used to report the optical and energy gap characteristics of the epoxy resin being studied. Moreover, the UPS and UV/VIS analyses were merged to obtain the electron affinity of the E478 epoxy resin and to study the epoxy’s energy band diagram and the tungsten-epoxy interface band structure. The results showed that the E478 epoxy resin is considered an n-type semiconductor of energy gap ∼3.94 eV, local work function ∼3.42 eV, ionization potential ∼6.10 eV, electron affinity ∼2.16 eV, and tungsten-epoxy Schottky contact barrier height ∼2.50 eV.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524347","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}
The urgent need for sustainable and efficient energy conversion technologies has propelled research into novel electrocatalysts for fuel cell applications. This study investigates a carbon paper (CP)-supported Ni2O3 catalyst for the electrocatalytic oxidation of ethanol. We utilized electrodeposition to uniformly deposit/dop Ni2O3 onto the CP, creating an effective electrocatalyst. Our approach allows the tailoring of the doping degree by adjusting the electrodeposition potential. The optimal doping degree, achieved at a medium deposition potential, results in an electrode with high intrinsic activity and a substantial electrochemically active surface area (ECSA), thereby enhancing its electrocatalytic activity. This catalyst efficiently facilitates the oxidation of ethanol to formic acid while maintaining good stability. The enhanced performance is attributed to the effective interface and interaction between Ni2O3 and CP. This work not only provides insights into the design of efficient Ni-based catalysts for ethanol oxidation but also paves the way for developing advanced materials for renewable energy conversion.
{"title":"Optimized Electrodeposition of Ni2O3 on Carbon Paper for Enhanced Electrocatalytic Oxidation of Ethanol","authors":"Ruixing Du, Qitong Zhong, Xing Tan, Longfei Liao, Zhenchen Tang, Shiming Chen, Dafeng Yan, Xuebin Zhao, Feng Zeng","doi":"10.1021/acsomega.4c01658","DOIUrl":"https://doi.org/10.1021/acsomega.4c01658","url":null,"abstract":"The urgent need for sustainable and efficient energy conversion technologies has propelled research into novel electrocatalysts for fuel cell applications. This study investigates a carbon paper (CP)-supported Ni<sub>2</sub>O<sub>3</sub> catalyst for the electrocatalytic oxidation of ethanol. We utilized electrodeposition to uniformly deposit/dop Ni<sub>2</sub>O<sub>3</sub> onto the CP, creating an effective electrocatalyst. Our approach allows the tailoring of the doping degree by adjusting the electrodeposition potential. The optimal doping degree, achieved at a medium deposition potential, results in an electrode with high intrinsic activity and a substantial electrochemically active surface area (ECSA), thereby enhancing its electrocatalytic activity. This catalyst efficiently facilitates the oxidation of ethanol to formic acid while maintaining good stability. The enhanced performance is attributed to the effective interface and interaction between Ni<sub>2</sub>O<sub>3</sub> and CP. This work not only provides insights into the design of efficient Ni-based catalysts for ethanol oxidation but also paves the way for developing advanced materials for renewable energy conversion.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524346","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}
Pub Date : 2024-06-28DOI: 10.1021/acsomega.4c04235
Fahri Çatoğlu, Sinem Altınışık, Sermet Koyuncu
PEDOT:PSS stands out as a leading commercial conducting polymer due to its excellent water dispersibility, controllable miscibility, adjustable conductivity, and ability to form films through various techniques. This study investigates the electrochemical and electrochromic performance of electrodes prepared by depositing PEDOT:PSS onto ITO surfaces by using two distinct methods: conventional spray coating and electrospray deposition. Detailed characterization of the prepared electrodes was performed by using atomic force microscopy, scanning electron microscopy, Fourier-transform infrared, and Raman spectroscopy techniques. Our findings reveal that electrodes fabricated via electrospray deposition (PEDOT:PSS/ITO electrode_2) significantly outperform those made by spray coating (PEDOT:PSS/ITO electrode_1). Specifically, electrode_2 exhibits a capacitance of 1678.60 μF cm−2, compared to 826.14 μF cm−2 for electrode_1, at a current density of 10 μA cm−2. PEDOT:PSS electrodes exhibit areal energy densities of 0.41 and 0.84 mW h cm−2, along with power densities of 4.96 and 4.97 μW cm−2, respectively. Moreover, electrode_2 demonstrates a high coloration efficiency of 84.32 cm2 C−1 and fast response times of 1.36 s for coloration and 0.98 s for bleaching. This study highlights the advantages of electrospray deposition over traditional methods, showcasing the potential of electrospray-prepared PEDOT:PSS electrodes for use in multifunctional energy storage devices.
{"title":"Comparative Study of Electrochromic Supercapacitor Electrodes Based on PEDOT:PSS/ITO Fabricated via Spray and Electrospray Methods","authors":"Fahri Çatoğlu, Sinem Altınışık, Sermet Koyuncu","doi":"10.1021/acsomega.4c04235","DOIUrl":"https://doi.org/10.1021/acsomega.4c04235","url":null,"abstract":"PEDOT:PSS stands out as a leading commercial conducting polymer due to its excellent water dispersibility, controllable miscibility, adjustable conductivity, and ability to form films through various techniques. This study investigates the electrochemical and electrochromic performance of electrodes prepared by depositing PEDOT:PSS onto ITO surfaces by using two distinct methods: conventional spray coating and electrospray deposition. Detailed characterization of the prepared electrodes was performed by using atomic force microscopy, scanning electron microscopy, Fourier-transform infrared, and Raman spectroscopy techniques. Our findings reveal that electrodes fabricated via electrospray deposition (PEDOT:PSS/ITO electrode_2) significantly outperform those made by spray coating (PEDOT:PSS/ITO electrode_1). Specifically, electrode_2 exhibits a capacitance of 1678.60 μF cm<sup>−2</sup>, compared to 826.14 μF cm<sup>−2</sup> for electrode_1, at a current density of 10 μA cm<sup>−2</sup>. PEDOT:PSS electrodes exhibit areal energy densities of 0.41 and 0.84 mW h cm<sup>−2</sup>, along with power densities of 4.96 and 4.97 μW cm<sup>−2</sup>, respectively. Moreover, electrode_2 demonstrates a high coloration efficiency of 84.32 cm<sup>2</sup> C<sup>−1</sup> and fast response times of 1.36 s for coloration and 0.98 s for bleaching. This study highlights the advantages of electrospray deposition over traditional methods, showcasing the potential of electrospray-prepared PEDOT:PSS electrodes for use in multifunctional energy storage devices.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524139","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}
Gram-negative pathogens that produce β-lactamases pose a serious public health threat as they can render β-lactam antibiotics inactive via hydrolysis. This action contributes to the waning effectiveness of clinical antibiotics and creates an urgent need for new antimicrobials. Antimicrobial peptides (AMPs) exhibiting multimodal functions serve as a potential source in spite of a few limitations. Thus, the conjugation of conventional antibiotics with AMPs may be an effective strategy to leverage the advantages of each component. In this study, we conjugated meropenem to the AMP Tilapia piscidin 4 (TP4) using a typical coupling reaction. The conjugate was characterized by using HPLC-MS, HR-MS, and MS–MS fragmentation analysis. It was then evaluated in terms of antibacterial potency, hemolysis, and cytotoxicity toward RAW264.7 and CCD-966SK cell lines. The conjugation of meropenem with TP4 significantly reduced the cytotoxicity compared to TP4. Conjugation of unprotected TP4 with meropenem resulted in cross-linking at the N-terminal and lysine sites. The structural activity relationship of the two isomers of the TP4-meropenem conjugate was investigated. Both the isomers showed notable antibacterial activities against NDM-1 Escherichia coli and reduced red blood cell hemolysis as compared to TP4. Lysine conjugate (TP4-K-Mero) showed lesser hemolysis than the N-terminal conjugate (TP4-N-Mero). Molecular modeling further revealed that the conjugates can bind to lipopolysaccharides and inhibit NDM-1 β-lactamase. Together, these data show that conjugation of antibiotics with AMP can be a feasible approach to increase the therapeutic profile and effectively target multidrug-resistant pathogens. Furthermore, antibiotic conjugation at different AMP sites tends to show unique biological properties.
{"title":"Rejuvenation of Meropenem by Conjugation with Tilapia Piscidin-4 Peptide Targeting NDM-1 Escherichia coli","authors":"Sanjay Prasad Selvaraj, Kuan-Hung Lin, Wen-Chun Lin, Ming-Feng You, Tsung-Lin Li, Jyh-Yih Chen","doi":"10.1021/acsomega.4c03352","DOIUrl":"https://doi.org/10.1021/acsomega.4c03352","url":null,"abstract":"Gram-negative pathogens that produce β-lactamases pose a serious public health threat as they can render β-lactam antibiotics inactive via hydrolysis. This action contributes to the waning effectiveness of clinical antibiotics and creates an urgent need for new antimicrobials. Antimicrobial peptides (AMPs) exhibiting multimodal functions serve as a potential source in spite of a few limitations. Thus, the conjugation of conventional antibiotics with AMPs may be an effective strategy to leverage the advantages of each component. In this study, we conjugated meropenem to the AMP Tilapia piscidin 4 (TP4) using a typical coupling reaction. The conjugate was characterized by using HPLC-MS, HR-MS, and MS–MS fragmentation analysis. It was then evaluated in terms of antibacterial potency, hemolysis, and cytotoxicity toward RAW264.7 and CCD-966SK cell lines. The conjugation of meropenem with TP4 significantly reduced the cytotoxicity compared to TP4. Conjugation of unprotected TP4 with meropenem resulted in cross-linking at the N-terminal and lysine sites. The structural activity relationship of the two isomers of the TP4-meropenem conjugate was investigated. Both the isomers showed notable antibacterial activities against NDM-1 <i>Escherichia coli</i> and reduced red blood cell hemolysis as compared to TP4. Lysine conjugate (TP4-K-Mero) showed lesser hemolysis than the N-terminal conjugate (TP4-N-Mero). Molecular modeling further revealed that the conjugates can bind to lipopolysaccharides and inhibit NDM-1 β-lactamase. Together, these data show that conjugation of antibiotics with AMP can be a feasible approach to increase the therapeutic profile and effectively target multidrug-resistant pathogens. Furthermore, antibiotic conjugation at different AMP sites tends to show unique biological properties.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524356","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}
Pub Date : 2024-06-28DOI: 10.1021/acsomega.4c03457
Vadia Foziya Yusuf, Naved I. Malek, Suresh Kumar Kailasa
Figure 3. (a) Constructions of typical coordination polymers/MOFs using metal ions or metal ligand fragments and ligands. Reprinted with permission from ref 3a. Copyright 2010 Royal Society of Chemistry and From ref 3b. Copyright 2017 American Chemical Society. (b) Representation of four kinds of MOF superstructures including 0D, 1D, 2D, and 3D MOFs. Reprinted with permission from ref 3. Copyright 2014 Royal Society of Chemistry. This article has not yet been cited by other publications. Figure 3. (a) Constructions of typical coordination polymers/MOFs using metal ions or metal ligand fragments and ligands. Reprinted with permission from ref 3a. Copyright 2010 Royal Society of Chemistry and From ref 3b. Copyright 2017 American Chemical Society. (b) Representation of four kinds of MOF superstructures including 0D, 1D, 2D, and 3D MOFs. Reprinted with permission from ref 3. Copyright 2014 Royal Society of Chemistry.
{"title":"Correction to “Review on Metal–Organic Framework Classification, Synthetic Approaches, and Influencing Factors: Applications in Energy, Drug Delivery, and Wastewater Treatment”","authors":"Vadia Foziya Yusuf, Naved I. Malek, Suresh Kumar Kailasa","doi":"10.1021/acsomega.4c03457","DOIUrl":"https://doi.org/10.1021/acsomega.4c03457","url":null,"abstract":"Figure 3. (a) Constructions of typical coordination polymers/MOFs using metal ions or metal ligand fragments and ligands. Reprinted with permission from ref 3a. Copyright 2010 Royal Society of Chemistry and From ref 3b. Copyright 2017 American Chemical Society. (b) Representation of four kinds of MOF superstructures including 0D, 1D, 2D, and 3D MOFs. Reprinted with permission from ref 3. Copyright 2014 Royal Society of Chemistry. This article has not yet been cited by other publications. Figure 3. (a) Constructions of typical coordination polymers/MOFs using metal ions or metal ligand fragments and ligands. Reprinted with permission from ref 3a. Copyright 2010 Royal Society of Chemistry and From ref 3b. Copyright 2017 American Chemical Society. (b) Representation of four kinds of MOF superstructures including 0D, 1D, 2D, and 3D MOFs. Reprinted with permission from ref 3. Copyright 2014 Royal Society of Chemistry.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524357","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}
Pub Date : 2024-06-28DOI: 10.1021/acsomega.3c10027
Anjana, Shristhi Rawat, Saswata Goswami
The development of biodegradable mulch for agricultural applications represents a sustainable approach to reducing plastic pollution. Poly(vinyl alcohol) (PVA) is one of the nontoxic and biodegradable polymers that can be used as mulching film. However, a major drawback of PVA is its moisture sensitivity, which limits its applications. In this study, a biocomposite based on PVA and polyhydroxybutyrate (PHB), plasticized with triacetin, was developed by solvent casting method. The biocomposite film exhibited good mechanical properties, better integrity, reduced transmittance, and light-blocking properties, which can prevent weed growth. Additionally, an improvement in surface characteristics was observed, as demonstrated by the shift in contact angle from 44 to 99° and a reduction in the water vapor transmission rate (WVTR) from 4.82 to 2.31 g/h m2. For agronomic application, the developed films were experimentally applied as mulch for maize plants in pots. The results were positive, showing that the mulches effectively supported the growth of the maize plants. Further, signs of initial degradation were observed after 5 days, and the film reached a degradation level of 50–55% after 30 days under natural conditions. Thus, this work has provided new insights for expanding the application range of PVA films in biobased mulching materials.
{"title":"Development of a Biodegradable Ternary Blend of Poly(vinyl alcohol) and Polyhydroxybutyrate Functionalized with Triacetin for Agricultural Mulch Applications","authors":"Anjana, Shristhi Rawat, Saswata Goswami","doi":"10.1021/acsomega.3c10027","DOIUrl":"https://doi.org/10.1021/acsomega.3c10027","url":null,"abstract":"The development of biodegradable mulch for agricultural applications represents a sustainable approach to reducing plastic pollution. Poly(vinyl alcohol) (PVA) is one of the nontoxic and biodegradable polymers that can be used as mulching film. However, a major drawback of PVA is its moisture sensitivity, which limits its applications. In this study, a biocomposite based on PVA and polyhydroxybutyrate (PHB), plasticized with triacetin, was developed by solvent casting method. The biocomposite film exhibited good mechanical properties, better integrity, reduced transmittance, and light-blocking properties, which can prevent weed growth. Additionally, an improvement in surface characteristics was observed, as demonstrated by the shift in contact angle from 44 to 99° and a reduction in the water vapor transmission rate (WVTR) from 4.82 to 2.31 g/h m<sup>2</sup>. For agronomic application, the developed films were experimentally applied as mulch for maize plants in pots. The results were positive, showing that the mulches effectively supported the growth of the maize plants. Further, signs of initial degradation were observed after 5 days, and the film reached a degradation level of 50–55% after 30 days under natural conditions. Thus, this work has provided new insights for expanding the application range of PVA films in biobased mulching materials.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524352","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}
Pub Date : 2024-06-28DOI: 10.1021/acsomega.4c03307
Evgeniia Gerasimovich, Irina Kriukova, Vsevolod V. Shishkov, Yuri M. Efremov, Peter S. Timashev, Alexander Karaulov, Igor Nabiev, Alyona Sukhanova
Polyelectrolyte microparticles (MPs) synthesized on calcium carbonate cores are considered a promising basis for new drug delivery systems. It is known that microparticles entering a physiological environment absorb proteins on their surface, which can change the properties of the microparticles and alter their functional activity. This study aimed to compare the compositions of the adsorbed protein layer formed on microparticles with the core/shell and shell structures obtained by layer-by-layer deposition. The difference in the microparticle structure was associated with changes in their surface topography and ζ-potential. These microparticles were incubated with human serum or plasma at 37°C for 24 h. The adsorbed proteins were eluted and analyzed by means of SDS-PAGE. The protein composition of the eluates was determined by liquid chromatography–tandem mass spectrometry (LC-MS/MS); a total of 357 proteins were identified, and 183 of them were detected in all samples. Our results demonstrate that the relative abundance of proteins of different functional groups (immunoglobulins, complement proteins, and apolipoproteins) varied depending on the structure and surface characteristics of the polyelectrolyte microparticles and the incubation medium. Our findings expand the understanding of the influence of the physicochemical properties of the microparticles on their interaction with proteins, which can help to improve the design of microparticles for drug delivery.
{"title":"Interaction of Serum and Plasma Proteins with Polyelectrolyte Microparticles with Core/Shell and Shell-Only Structures","authors":"Evgeniia Gerasimovich, Irina Kriukova, Vsevolod V. Shishkov, Yuri M. Efremov, Peter S. Timashev, Alexander Karaulov, Igor Nabiev, Alyona Sukhanova","doi":"10.1021/acsomega.4c03307","DOIUrl":"https://doi.org/10.1021/acsomega.4c03307","url":null,"abstract":"Polyelectrolyte microparticles (MPs) synthesized on calcium carbonate cores are considered a promising basis for new drug delivery systems. It is known that microparticles entering a physiological environment absorb proteins on their surface, which can change the properties of the microparticles and alter their functional activity. This study aimed to compare the compositions of the adsorbed protein layer formed on microparticles with the core/shell and shell structures obtained by layer-by-layer deposition. The difference in the microparticle structure was associated with changes in their surface topography and ζ-potential. These microparticles were incubated with human serum or plasma at 37°C for 24 h. The adsorbed proteins were eluted and analyzed by means of SDS-PAGE. The protein composition of the eluates was determined by liquid chromatography–tandem mass spectrometry (LC-MS/MS); a total of 357 proteins were identified, and 183 of them were detected in all samples. Our results demonstrate that the relative abundance of proteins of different functional groups (immunoglobulins, complement proteins, and apolipoproteins) varied depending on the structure and surface characteristics of the polyelectrolyte microparticles and the incubation medium. Our findings expand the understanding of the influence of the physicochemical properties of the microparticles on their interaction with proteins, which can help to improve the design of microparticles for drug delivery.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524355","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}
Cancer is a lethal disease that affects numerous people worldwide. Chemotherapy stands as one of the most effective treatment regimens to combat cancer. Nevertheless, anticancer drugs face a high failure rate due to safety and efficacy issues. Drug failure could be subdued by instigating drug leads with reduced toxicity and enhanced efficacy. Computer-aided drug discovery endorses drug leads in manoeuvring protein and ligand structures or representations. Simplified molecular input line entry system (SMILES) is a linear notation representing the three-dimensional structure of a molecule using symbols and alphanumeric characters. SMILES representation hoards rings and scaffold structures in its depiction. Mining ring and scaffold patterns from molecular SMILES would assist in ascertaining biological properties based on molecular patterns. Moreover, the emergence of artificial intelligence (AI) technologies would accelerate identification of efficient anticancer drug leads. AI algorithms proclaimed for their pattern recognition ability could be employed for identifying molecular patterns from SMILES representation, thereby enabling property prediction. Consequently, we developed a multilayer perceptron (MLP) model for the prediction of anticancer activity using SMILES of NCI-60 cancer growth inhibition data. Furthermore, the top 8 frequent scaffolds were identified on preliminary analysis of cancer growth inhibition data and ChEMBL drugs. The developed MLP model classified anticancer and nonanticancer compounds with a classification accuracy of 0.92. Also, benchmarking of the developed model with machine learning algorithms exhibited better performance of the MLP model.
{"title":"Identifying High-Quality Leads among Screened Anticancerous Compounds Using SMILES Representations","authors":"Swathik Clarancia Peter, Yogesh Kalakoti, Durai Sundar","doi":"10.1021/acsomega.4c02801","DOIUrl":"https://doi.org/10.1021/acsomega.4c02801","url":null,"abstract":"Cancer is a lethal disease that affects numerous people worldwide. Chemotherapy stands as one of the most effective treatment regimens to combat cancer. Nevertheless, anticancer drugs face a high failure rate due to safety and efficacy issues. Drug failure could be subdued by instigating drug leads with reduced toxicity and enhanced efficacy. Computer-aided drug discovery endorses drug leads in manoeuvring protein and ligand structures or representations. Simplified molecular input line entry system (SMILES) is a linear notation representing the three-dimensional structure of a molecule using symbols and alphanumeric characters. SMILES representation hoards rings and scaffold structures in its depiction. Mining ring and scaffold patterns from molecular SMILES would assist in ascertaining biological properties based on molecular patterns. Moreover, the emergence of artificial intelligence (AI) technologies would accelerate identification of efficient anticancer drug leads. AI algorithms proclaimed for their pattern recognition ability could be employed for identifying molecular patterns from SMILES representation, thereby enabling property prediction. Consequently, we developed a multilayer perceptron (MLP) model for the prediction of anticancer activity using SMILES of NCI-60 cancer growth inhibition data. Furthermore, the top 8 frequent scaffolds were identified on preliminary analysis of cancer growth inhibition data and ChEMBL drugs. The developed MLP model classified anticancer and nonanticancer compounds with a classification accuracy of 0.92. Also, benchmarking of the developed model with machine learning algorithms exhibited better performance of the MLP model.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524353","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}
Pub Date : 2024-06-28DOI: 10.1021/acsomega.4c04257
Fei Ma, Meie Zheng, Hui Huang, Gang Xu, Yumei Li, Wei Xiong, Yi Yang
Biomachining is an eco-friendly metal processing method with broad application potential. Nevertheless, the bacterial culture methods that are currently involved in biomachining require the intensive use of chemical reagents, especially FeSO4, specialized equipment, and professional-level skills in the field of biology. Herein, the differences between two cultures with and without sterilization were evaluated. Acidithiobacillus ferrooxidans was cultured with iron instead of FeSO4 in the culture medium. The chemical and biochemical parameters of the culture were analyzed by studying the area of exposed iron and continuously regulating the pH. Eliminating the sterilization and sterile inoculation of the medium is feasible for culturing A. ferrooxidans. The key to achieving a high bacterial density in culture with iron was to maintain the solution pH. The possibility of mass culturing A. ferrooxidans with steel cuttings was evaluated in a custom bioreactor, and the bacterial concentration reached 9 × 107 cells/mL.
{"title":"Simplification of the Acidithiobacillus ferrooxidans Culture Process for Expanding the Field of Biomachining","authors":"Fei Ma, Meie Zheng, Hui Huang, Gang Xu, Yumei Li, Wei Xiong, Yi Yang","doi":"10.1021/acsomega.4c04257","DOIUrl":"https://doi.org/10.1021/acsomega.4c04257","url":null,"abstract":"Biomachining is an eco-friendly metal processing method with broad application potential. Nevertheless, the bacterial culture methods that are currently involved in biomachining require the intensive use of chemical reagents, especially FeSO<sub>4</sub>, specialized equipment, and professional-level skills in the field of biology. Herein, the differences between two cultures with and without sterilization were evaluated. <i>Acidithiobacillus ferrooxidans</i> was cultured with iron instead of FeSO<sub>4</sub> in the culture medium. The chemical and biochemical parameters of the culture were analyzed by studying the area of exposed iron and continuously regulating the pH. Eliminating the sterilization and sterile inoculation of the medium is feasible for culturing <i>A. ferrooxidans</i>. The key to achieving a high bacterial density in culture with iron was to maintain the solution pH. The possibility of mass culturing <i>A. ferrooxidans</i> with steel cuttings was evaluated in a custom bioreactor, and the bacterial concentration reached 9 × 10<sup>7</sup> cells/mL.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524140","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}
Pub Date : 2024-06-28DOI: 10.1021/acsomega.4c04249
Greg Petruncio, Zachary Shellnutt, Lauren L. Young, Michael Girgis, Wendy K. Strangman, R. Thomas Williamson, Kylene Kehn-Hall, Mikell Paige
A total synthesis of each homoseongomycin enantiomer was accomplished in 17 total steps (longest linear sequence = 12 steps) and 10 chromatographic purifications. Several schemes were attempted to forge the key 5-membered ring, but only a Suzuki coupling-intramolecular Friedel–Crafts acylation sequence proved viable. Challenges encountered during the optical rotation characterization of the natural product left us with two important takeaways. First, highly colored compounds like homoseongomycin that absorb near/at the sodium d-line may require optical rotation measurements at other wavelengths. Second, high dilution of such compounds to obtain measurement at the sodium d-line could result in artificially large and incorrectly assigned specific rotations. To verify the optical rotation, electronic circular dichroism spectra were acquired for both homoseongomycin enantiomers and were transformed into optical rotary dispersions via the Kramers–Kronig transform. We note the wavelength dependency on rotation, and at the sodium d-line 589 nm, we reassign the optical rotation of L-homoseongomycin from (−) to (+).
每种同种红霉素对映体的合成总共需要 17 个步骤（最长线性序列 = 12 个步骤）和 10 次色谱纯化。我们尝试了多种方案来合成关键的五元环，但只有铃木偶联-分子内弗里德尔-卡夫酰化序列证明是可行的。在天然产物的光学旋转表征过程中遇到的挑战给我们留下了两个重要启示。首先，像同种异红霉素这样在钠 d 线附近/位置吸收的高色度化合物可能需要在其他波长上进行光旋转测量。其次，为了在钠 d 线处进行测量而对此类化合物进行高稀释，可能会导致人为地增大和错误地分配特定旋转。为了验证光学旋转，我们获取了同种异构体的电子圆二色光谱，并通过克拉默-克罗尼格变换将其转换为光学旋转色散。我们注意到旋转与波长有关，在钠 d 线 589 纳米处，我们将 L-高松霉素的光学旋转从 (-) 重新分配为 (+)。
{"title":"Total Synthesis of Homoseongomycin Enantiomers and Evaluation of Their Optical Rotation","authors":"Greg Petruncio, Zachary Shellnutt, Lauren L. Young, Michael Girgis, Wendy K. Strangman, R. Thomas Williamson, Kylene Kehn-Hall, Mikell Paige","doi":"10.1021/acsomega.4c04249","DOIUrl":"https://doi.org/10.1021/acsomega.4c04249","url":null,"abstract":"A total synthesis of each homoseongomycin enantiomer was accomplished in 17 total steps (longest linear sequence = 12 steps) and 10 chromatographic purifications. Several schemes were attempted to forge the key 5-membered ring, but only a Suzuki coupling-intramolecular Friedel–Crafts acylation sequence proved viable. Challenges encountered during the optical rotation characterization of the natural product left us with two important takeaways. First, highly colored compounds like homoseongomycin that absorb near/at the sodium <span><i>d</i></span>-line may require optical rotation measurements at other wavelengths. Second, high dilution of such compounds to obtain measurement at the sodium <span><i>d</i></span>-line could result in artificially large and incorrectly assigned specific rotations. To verify the optical rotation, electronic circular dichroism spectra were acquired for both homoseongomycin enantiomers and were transformed into optical rotary dispersions via the Kramers–Kronig transform. We note the wavelength dependency on rotation, and at the sodium <span>d</span>-line 589 nm, we reassign the optical rotation of <i>L</i>-homoseongomycin from (−) to (+).","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141531822","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：