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Search Results (400)

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Keywords = catalytic elimination

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23 pages, 9108 KiB  
Article
COx-Free Hydrogen Production via CH4 Decomposition on Alkali-Incorporated (Mg, La, Ca, Li) Ni-Al Catalysts
by Morgana Rosset, Yan Resing Dias, Liliana Amaral Féris and Oscar William Perez-Lopez
Nanoenergy Adv. 2025, 5(3), 10; https://doi.org/10.3390/nanoenergyadv5030010 - 30 Jul 2025
Viewed by 174
Abstract
The catalytic decomposition of CH4 is a promising method for producing high-purity COx-free hydrogen. A Ni-Al-LDH catalyst synthesized via coprecipitation was modified with alkali metals (Mg, La, Ca, or Li) through reconstruction to enhance catalytic activity and resistance to deactivation [...] Read more.
The catalytic decomposition of CH4 is a promising method for producing high-purity COx-free hydrogen. A Ni-Al-LDH catalyst synthesized via coprecipitation was modified with alkali metals (Mg, La, Ca, or Li) through reconstruction to enhance catalytic activity and resistance to deactivation during catalytic methane decomposition (CMD). The catalysts were evaluated by two activation methods: H2 reduction and direct heating with CH4. The MgNA-R catalyst achieved the highest CH4 conversion (65%) at 600 °C when reduced with H2, attributed to a stronger Ni-Al interaction. Under CH4 activation, LaNA-C achieved a 55% conversion at the same temperature, associated with a smaller crystallite size and higher reducibility due to La incorporation. Although all catalysts deactivated due to carbon deposition and/or sintering, LaNA-C was the only sample that could resist deactivation for a longer period, as La appears to have a protective effect on the active phase. Post-reaction characterizations revealed the formation of graphitic and filamentous carbon. Raman spectroscopy exhibited a higher degree of graphitization and structural order in LaNA-C, whereas SEM showed a more uniform distribution of carbon filaments. TEM confirmed the presence of multi-walled carbon nanotubes with encapsulated Ni particles in La-promoted samples. These results demonstrate that La addition improves the catalytic performance under CH4 activation and carbon structure. This finding offers a practical advantage for CMD processes, as it reduces or eliminates the need to use hydrogen during catalyst activation. Full article
(This article belongs to the Special Issue Novel Energy Materials)
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17 pages, 2890 KiB  
Review
Catalytic Ozonation for Reverse Osmosis Concentrated Water Treatment: Recent Advances in Different Industries
by Siqi Chen, Yun Gao, Wenquan Sun, Jun Zhou and Yongjun Sun
Catalysts 2025, 15(7), 692; https://doi.org/10.3390/catal15070692 - 20 Jul 2025
Viewed by 387
Abstract
Reverse osmosis (RO) concentrated water can be effectively treated with catalytic ozone oxidation technology, an effective advanced oxidation process. In order to provide a thorough reference for the safe treatment and reuse of RO concentrated water, this paper examines the properties of RO [...] Read more.
Reverse osmosis (RO) concentrated water can be effectively treated with catalytic ozone oxidation technology, an effective advanced oxidation process. In order to provide a thorough reference for the safe treatment and reuse of RO concentrated water, this paper examines the properties of RO concentrated water, such as its high salt content, high levels of organic pollutants, and low biochemistry. It also examines the mechanism of its role in treating RO concentrated water and combs through its applications in municipal, petrochemical, coal chemical, industrial parks, and other industries. The study demonstrates that ozone oxidation technology can efficiently eliminate the organic matter that is difficult to break down in RO concentrated water and lower treatment energy consumption; however, issues with free radical inhibitor interference, catalyst recovery, and stability still affect its use. Future research into multi-technology synergistic processes, the development of stable and effective non-homogeneous catalysts, and the promotion of their use at the “zero discharge” scale for industrial wastewater are all imperative. Full article
(This article belongs to the Special Issue State-of-the-Art of Heterostructured Photocatalysts)
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12 pages, 1949 KiB  
Article
Density Functional Theory Study on Mechanism and Selectivity of Nickel-Catalyzed Hydroboration of Vinylarenes
by Jingwei Wu, Yongzhu Zhou, Lei Zhang, Jie Zhang, Pei Song, Xiaoling Wang and Cuihong Wang
Organics 2025, 6(3), 30; https://doi.org/10.3390/org6030030 - 11 Jul 2025
Viewed by 225
Abstract
Density functional theory calculations were performed to elucidate the mechanistic details and origins of the selectivity of the nickel-catalyzed hydroboration of vinylarenes using B2pin2/MeOH. The catalytic cycles involved four sequential elementary steps: hydronickelation, anion exchange, transmetalation, and reductive elimination. [...] Read more.
Density functional theory calculations were performed to elucidate the mechanistic details and origins of the selectivity of the nickel-catalyzed hydroboration of vinylarenes using B2pin2/MeOH. The catalytic cycles involved four sequential elementary steps: hydronickelation, anion exchange, transmetalation, and reductive elimination. Kinetic analyses identified hydronickelation as the rate-determining step with an activation barrier of 19.8 kcal/mol, while transmetalation proceeded through a stepwise mechanism characterized by two distinct transition states. Comprehensive analyses of the relevant transition structures and energetics demonstrated that the observed R-enantioselectivity (94% ee) originated from favorable nonbonding interactions. Lastly, our calculations suggested that the Markovnikov regioselectivity was predominantly governed by steric factors rather than electronic effects. Full article
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14 pages, 4223 KiB  
Article
Scalable Preparation of High-Performance Sludge Biochar with Magnetic for Acid Red G Degradation by Activating Peroxymonosulfate
by Feiya Xu, Yajun Ji, Lu Yu, Mengjie Ma, Dingcan Ma and Junguo Wei
Catalysts 2025, 15(7), 637; https://doi.org/10.3390/catal15070637 - 30 Jun 2025
Viewed by 361
Abstract
The sludge pyrolysis technology for biochar production delivers dual environmental benefits, addressing both sludge disposal challenges and enabling environmental remediation through the utilization of the resultant biochar. However, the complex multi-step procedures and low catalyst output in previous studies constrain the practical implementation [...] Read more.
The sludge pyrolysis technology for biochar production delivers dual environmental benefits, addressing both sludge disposal challenges and enabling environmental remediation through the utilization of the resultant biochar. However, the complex multi-step procedures and low catalyst output in previous studies constrain the practical implementation of this technology. A facile sludge pyrolysis method was constructed to achieve the batch production of municipal sludge biochar (MSB) in this study. Compared to municipal sludge (MS), the resultant MSB showed a higher BET surface area, more well-developed pore channel architecture, and plentiful active sites for activating peroxymonosulfate (PMS). Under the optimized conditions (CMSB = CPMS = 0.2 g/L), 93.34% of Acid Red G (ARG, 20 mg/L) was degraded after 10 min, posing an excellent rate constant of 0.278 min−1. Additionally, MSB demonstrated excellent broad pH adaptability, ion interference resistance, reusability, and recyclability for ARG elimination. It was primary Fe sites that excited PMS to generate O2 and Fe-oxo species (FeIV=O) for ARG degradation. The reaction process exhibited minimal heavy metal leaching, indicating limited environmental risk. Therefore, the practical applicability of the sludge biochar production, coupled with its scalable manufacturing capacity and exceptional catalytic activity, collectively demonstrated that this study established a viable pyrolysis methodology for municipal sludge, offering critical insights for sludge disposal and resource reutilization. Full article
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16 pages, 4000 KiB  
Article
Microstructure Engineered Nanoporous Copper for Enhanced Catalytic Degradation of Organic Pollutants in Wastewater
by Taskeen Zahra, Saleem Abbas, Junfei Ou, Tuti Mariana Lim and Aumber Abbas
Materials 2025, 18(13), 2929; https://doi.org/10.3390/ma18132929 - 20 Jun 2025
Viewed by 1112
Abstract
Advanced oxidation processes offer bright potential for eliminating organic pollutants from wastewater, where the development of efficient catalysts revolves around deep understanding of the microstructure–property–performance relationship. In this study, we explore how microstructural engineering influences the catalytic performance of nanoporous copper (NPC) in [...] Read more.
Advanced oxidation processes offer bright potential for eliminating organic pollutants from wastewater, where the development of efficient catalysts revolves around deep understanding of the microstructure–property–performance relationship. In this study, we explore how microstructural engineering influences the catalytic performance of nanoporous copper (NPC) in degrading organic contaminants. By systematically tailoring the NPC microstructure, we achieve tunable three-dimensional porous architectures with nanoscale pores and macroscopic grains. This results in a homogeneous, bicontinuous pore–ligament network that is crucial for the oxidative degradation of the model pollutant methylene blue in the presence of hydrogen peroxide. The catalytic efficiency is assessed using ultraviolet–visible spectroscopy, which reveals first-order degradation kinetics with a rate constant κ = 44 × 10−3 min−1, a 30-fold improvement over bulk copper foil, and a fourfold increase over copper nanoparticles. The superior performance is attributed to the high surface area, abundant active sites, and multiscale porosity of NPC. Additionally, the high step-edge density, nanoscale curvature, and enhanced crystallinity contribute to the catalyst’s remarkable stability and reactivity. This study not only provides insights into microstructure–property–performance relationships in nanoporous catalysts but also offers an effective strategy for designing efficient and scalable materials for wastewater treatment and environmental applications. Full article
(This article belongs to the Section Porous Materials)
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16 pages, 1568 KiB  
Article
Exploring the Catalytic Mechanisms of a Newly Identified Salt-Activated Alginate Lyase from Pseudoalteromonas carrageenovora ASY5
by Xiaoyan Zhuang, Chao Jiao, Zewang Guo, Qiong Xiao, Jun Chen, Fuquan Chen, Qiuming Yang, Yi Ru, Huifen Weng, Siyuan Wang, Anfeng Xiao and Yonghui Zhang
Mar. Drugs 2025, 23(6), 254; https://doi.org/10.3390/md23060254 - 15 Jun 2025
Viewed by 539
Abstract
Alginate lyases are critical enzymes in hydrolyzing alginate into alginate oligosaccharides (AOS), which are bioactive compounds known for their antioxidant properties and ability to lower serum glucose and lipid concentrations. However, elucidating catalytic mechanisms and discovering enzymes with enhanced catalytic efficiency remain long-term [...] Read more.
Alginate lyases are critical enzymes in hydrolyzing alginate into alginate oligosaccharides (AOS), which are bioactive compounds known for their antioxidant properties and ability to lower serum glucose and lipid concentrations. However, elucidating catalytic mechanisms and discovering enzymes with enhanced catalytic efficiency remain long-term challenges. Here, we report AlgL2491, a novel bifunctional and cold-adapted alginate lyase from Pseudoalteromonas carrageenovora ASY5, belonging to the polysaccharide lyase family 18. This enzyme uniquely cleaves both polyguluronic (polyG) and polymannuronic (polyM), predominantly releasing disaccharides, trisaccharides, and tetrasaccharides after 12 h of hydrolysis. The enzyme achieves peak catalytic efficiency at 35 °C and pH 7.5, with activity increasing 5.5-fold in 0.5 M of NaCl. Molecular dynamics simulations demonstrate that salt ions enhance structural stability by minimizing conformational fluctuations and strengthening interdomain interactions, providing mechanistic insights into its salt-activated behavior. The alginate oligosaccharides (AOS) exhibit excellent free radical-scavenging activities of 86.79 ± 0.31%, 83.42 ± 0.18%, and 71.28 ± 2.27% toward hydroxyl, ABTS, and DPPH radicals, with IC50 values of 8.8, 6.74, and 9.71 mg/mL, respectively. These findings not only reveal the salt-activation mechanism of AlgL2491 and highlight the potential value of its hydrolysate in antioxidant activity but also provide a sustainable industrial solution in industrial-scale AOS production directly from marine biomass, eliminating the need for energy-intensive desalination of alginate, which may inform future biocatalyst design for marine polysaccharide valorization. Full article
(This article belongs to the Section Marine Biotechnology Related to Drug Discovery or Production)
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13 pages, 4277 KiB  
Article
Advancing Nanoscale Copper Deposition Through Ultrafast-Laser-Activated Surface Chemistry
by Modestas Sadauskas, Romualdas Trusovas, Evaldas Kvietkauskas, Viktorija Vrubliauskaitė, Ina Stankevičienė, Aldona Jagminienė, Tomas Murauskas, Dainius Balkauskas, Alexandr Belosludtsev and Karolis Ratautas
Nanomaterials 2025, 15(11), 830; https://doi.org/10.3390/nano15110830 - 30 May 2025
Viewed by 490
Abstract
Direct-writing submicron copper circuits on glass with laser precision—without lithography, vacuum deposition, or etching—represents a transformative step in next-generation microfabrication. We present a high-resolution, maskless method for metallizing glass using ultrashort pulse Bessel beam laser processing, followed by silver ion activation and electroless [...] Read more.
Direct-writing submicron copper circuits on glass with laser precision—without lithography, vacuum deposition, or etching—represents a transformative step in next-generation microfabrication. We present a high-resolution, maskless method for metallizing glass using ultrashort pulse Bessel beam laser processing, followed by silver ion activation and electroless copper plating. The laser-modified glass surface hosts nanoscale chemical defects that promote the in situ reduction of Ag+ to metallic Ag0 upon exposure to AgNO3 solution. These silver seeds act as robust catalytic and adhesion sites for subsequent copper growth. Using this approach, we demonstrate circuit traces as narrow as 0.7 µm, featuring excellent uniformity and adhesion. Compared to conventional redistribution-layer (RDL) and under-bump-metallization (UBM) techniques, this process eliminates multiple lithographic and vacuum-based steps, significantly reducing process complexity and production time. The method is scalable and adaptable for applications in transparent electronics, fan-out packaging, and high-density interconnects. Full article
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15 pages, 6308 KiB  
Article
Plasma-Assisted Decoration of Gold Nanoparticles on Bioinspired Polydopamine Nanospheres as Effective Catalyst for Organic Pollutant Removal
by Thu Minh Nguyen, Neha Kaushik, Loan Thu Nguyen, Giang Thi Nguyen, Tung Hoang Nguyen, Hieu Sy Pham, Eun Ha Choi, Nagendra Kumar Kaushik and Linh Nhat Nguyen
Appl. Sci. 2025, 15(10), 5280; https://doi.org/10.3390/app15105280 - 9 May 2025
Viewed by 433
Abstract
Polydopamine (PDA) is an emerging biomimetic material that stimulates the distinctive physicochemical properties of the blue mussel byssus. In this study, we report a rapid and facile method for the decoration of gold nanoparticles (AuNPs) onto the mussel-inspired polydopamine nanospheres (PDA NSs) via [...] Read more.
Polydopamine (PDA) is an emerging biomimetic material that stimulates the distinctive physicochemical properties of the blue mussel byssus. In this study, we report a rapid and facile method for the decoration of gold nanoparticles (AuNPs) onto the mussel-inspired polydopamine nanospheres (PDA NSs) via cold atmospheric plasma treatment. After 10 min of plasma treatment, AuNPs with a size of 10.3 ± 2.0 nm were formed on the surface of PDA NSs. This reaction was performed without the need for any additional reducing agents, thereby eliminating the use of harsh chemicals during the process. The synthesized AuNP-decorated PDA nanohybrids (PDA-Au) exhibit effective catalytic activity for the decoloration of Rhodamine B, with a pseudo-first-order rate constant of 1.405 min−1. The green synthesis approach in this work highlights the potential of plasma-assisted methods for decorating biomimetic materials with metallic nanoparticles for catalytic and environmental applications. Full article
(This article belongs to the Section Applied Biosciences and Bioengineering)
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12 pages, 3752 KiB  
Article
Iron-Modified Functional Biochar Activates Peroxydisulfate for Efficient Degradation of Organic Pollutants
by Weijie Chen, Bingbing Zhang, Hao Pu, Zhao Yang, Yixue Qin, Mingze An, Chengtao Gao, Kang Mao, Sheng Wang, Bing Xue and Caiyuan Sun
Catalysts 2025, 15(5), 462; https://doi.org/10.3390/catal15050462 - 8 May 2025
Viewed by 492
Abstract
Tetracycline (TC) contamination in wastewater presents a significant global environmental challenge, with conventional water treatment methods often proving ineffective at eliminating antibiotic pollutants. As a result, there is an urgent need for cost-effective and efficient remediation technologies. In this study, we utilized the [...] Read more.
Tetracycline (TC) contamination in wastewater presents a significant global environmental challenge, with conventional water treatment methods often proving ineffective at eliminating antibiotic pollutants. As a result, there is an urgent need for cost-effective and efficient remediation technologies. In this study, we utilized the abundant and low-cost Eichhornia crassipes as a precursor to prepare sulfuric acid-modified functional biochar (SC-Fe) through a two-step pyrolysis process. This SC-Fe was then employed to activate peroxydisulfate (PDS) for the removal of TC from wastewater. The structural and physicochemical properties of SC-Fe were extensively characterized, and its efficiency in activating PDS for TC degradation was evaluated. The results demonstrated that the SC-Fe/PDS system effectively removed 99.36% of TC within 60 min under optimal conditions (0.3 g/L SC-Fe, 5 mM PDS, initial pH 7.09, and 25 °C). The outstanding removal efficiency can be attributed to the high specific surface area, large porosity, and defect-rich structure of SC-Fe. Furthermore, during the TC removal process, the SC-Fe/PDS system generated SO4•−, •OH, and 1O2, with SO4 and •OH acting as the primary reactive species. The high catalytic efficiency and low consumption of the SC-Fe/PDS system present a promising strategy for effective wastewater treatment. Full article
(This article belongs to the Section Biomass Catalysis)
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23 pages, 33728 KiB  
Article
Removal of Ibuprofen via the O3/H2O2 Oxidation System: Performance, Degradation Mechanism, and Toxicity Evaluation
by Langning Li, Lele Fang, Jimin Shen, Binyuan Wang, Lei Yuan and Yuanqing Guo
Water 2025, 17(10), 1414; https://doi.org/10.3390/w17101414 - 8 May 2025
Viewed by 486
Abstract
Ibuprofen (IBF), as a representative emerging contaminant, poses urgent environmental and ecological risks that demand efficient removal technologies. This study employed an O3/H2O2 catalytic oxidation process to degrade IBF in aqueous systems and systematically investigated the effects of [...] Read more.
Ibuprofen (IBF), as a representative emerging contaminant, poses urgent environmental and ecological risks that demand efficient removal technologies. This study employed an O3/H2O2 catalytic oxidation process to degrade IBF in aqueous systems and systematically investigated the effects of reactant ratios, pH, and reactive species on the degradation efficiency. The results demonstrated that O3-dominated oxidation significantly outperformed H2O2 alone in IBF removal, with an optimal dosage ratio of c(O3):c (H2O2) = 6:1 and a removal efficiency of 94.75% at pH > 7. Radical quenching experiments confirmed that •OH served as the dominant reactive species, the concentration and stability of which directly governed the degradation kinetics. Combined density functional theory (DFT) calculations and mass spectrometry analysis revealed that the benzene ring and carboxyl groups in IBF were vulnerable to radical attack, with degradation pathways involving hydroxylation, decarboxylation, and ring-opening reactions, yielding 13 intermediate products. The toxicity assessment indicated that over 70% of these intermediates exhibited low or negligible toxicity. Remarkably, IBF removal efficiencies exceeded 99.4% in real water matrices (raw, filtered, and finished water), validating the robust anti-interference capability of the O3/H2O2 system. This process, characterized by high efficiency and low ecological risk, provides a feasible solution for eliminating trace emerging contaminants in advanced drinking water treatment. Full article
(This article belongs to the Special Issue Applications of Catalytic Ozonation in Wastewater Treatment)
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38 pages, 8552 KiB  
Review
Enzyme-Based Anti-Inflammatory Therapeutics for Inflammatory Diseases
by Kannan Badri Narayanan
Pharmaceutics 2025, 17(5), 606; https://doi.org/10.3390/pharmaceutics17050606 - 2 May 2025
Cited by 1 | Viewed by 3068
Abstract
Inflammation is a multifaceted biological response of the immune system against various harmful stimuli, including pathogens (such as bacteria and viruses), cellular damage, toxins, and natural/synthetic irritants. This protective mechanism is essential for eliminating the cause of injury, removing damaged cells, and initiating [...] Read more.
Inflammation is a multifaceted biological response of the immune system against various harmful stimuli, including pathogens (such as bacteria and viruses), cellular damage, toxins, and natural/synthetic irritants. This protective mechanism is essential for eliminating the cause of injury, removing damaged cells, and initiating the repair process. While inflammation is a fundamental component of the body’s defense and healing process, its dysregulation can lead to pathological consequences, contributing to various acute and chronic diseases, such as autoimmune disorders, cancer, metabolic syndromes, cardiovascular diseases, neurodegenerative conditions, and other systemic complications. Generally, non-steroidal anti-inflammatory drugs (NSAIDs), corticosteroids, disease-modifying anti-rheumatic drugs (DMARDs), antihistamines, biologics, and colchicine are used as pharmacological agents in the management of inflammatory diseases. However, these conventional treatments often have limitations, including adverse side effects, long-term toxicity, and drug resistance. In contrast, enzyme-based therapeutics have emerged as a promising alternative due to their high specificity, catalytic efficiency, and ability to modulate inflammatory pathways with reduced side effects. These enzymes function by scavenging reactive oxygen species (ROS), inhibiting cytokine transcription, degrading circulating cytokines, and blocking cytokine release by targeting exocytosis-related receptors. Additionally, their role in tissue repair and regeneration further enhances their therapeutic potential. Most natural anti-inflammatory enzymes belong to the oxidoreductase class, including catalase and superoxide dismutase, as well as hydrolases such as trypsin, chymotrypsin, nattokinase, bromelain, papain, serratiopeptidase, collagenase, hyaluronidase, and lysozyme. Engineered enzymes, such as Tobacco Etch Virus (TEV) protease and botulinum neurotoxin type A (BoNT/A), have also demonstrated significant potential in targeted anti-inflammatory therapies. Recent advancements in enzyme engineering, nanotechnology-based enzyme delivery, and biopharmaceutical formulations have further expanded their applicability in treating inflammatory diseases. This review provides a comprehensive overview of both natural and engineered enzymes, along with their formulations, used as anti-inflammatory therapeutics. It highlights improvements in stability, efficacy, and specificity, as well as minimized immunogenicity, while discussing their mechanisms of action and clinical applications and potential future developments in enzyme-based biomedical therapeutics. Full article
(This article belongs to the Special Issue Medical Applications of Biologic Drugs)
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19 pages, 4606 KiB  
Article
Genome-Wide Identification and Functional Analysis of the Norcoclaurine Synthase Gene Family in Aristolochia contorta
by Yayun Xu, Sixuan Zhang, Fanqi Meng, Wenjing Liang, Yunliang Peng, Butuo Zhu, Lili Niu, Chunling Wang, Caili Li and Shanfa Lu
Int. J. Mol. Sci. 2025, 26(9), 4314; https://doi.org/10.3390/ijms26094314 - 1 May 2025
Viewed by 454
Abstract
Aristolochia contorta Bunge has been widely used as traditional Chinese medicine materials. However, its utility faces a great challenge due to the presence of aristolochic acids (AAs), a class of benzylisoquinoline alkaloid (BIA) derivatives. The first step in BIA skeleton formation is catalysis [...] Read more.
Aristolochia contorta Bunge has been widely used as traditional Chinese medicine materials. However, its utility faces a great challenge due to the presence of aristolochic acids (AAs), a class of benzylisoquinoline alkaloid (BIA) derivatives. The first step in BIA skeleton formation is catalysis by norcoclaurine synthase (NCS). To gain knowledge of BIA and AA biosynthesis in A. contorta, genome-wide characterizations of NCS genes were carried out. This resulted in the identification of 15 A. contorta NCSs, namely, AcNCS1–AcNCS15. The AcNCS1–AcNCS8 proteins contained one catalytic domain, whereas the AcNCS9–AcNCS15 proteins had two. Phylogenetic analysis shows that AcNCS proteins can be classified into two clades. Gene expression analysis shows that five AcNCSs, including AcNCS2, AcNCS4, AcNCS5, AcNCS14, and AcNCS15, exhibited relatively high expression in roots and flowers, where norcoclaurine accumulated. An enzyme catalytic activity assay shows that all five of the AcNCSs can catalyze norcoclaurine formation with AcNCS14 and AcNCS15, exhibiting higher catalytic efficiency. Precolumn derivatization analysis shows that the formed norcoclaurine included (S)- and (R)-norcoclaurine, with more (S)-configuration. The results provide useful information for further understanding BIA and AA biosynthesis in A. contorta and for AA elimination and bioactive compound improvement in AA-containing medicinal materials. Full article
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17 pages, 5225 KiB  
Article
Improvement of Catalytic Activity and Thermostability of Alginate Lyase VxAly7B-CM via Rational Computational Design Strategies
by Xin Ma, Ke Zhu, Kaiyang Wang, Wenhui Liao, Xiaohan Yang, Wengong Yu, Weishan Wang and Feng Han
Mar. Drugs 2025, 23(5), 198; https://doi.org/10.3390/md23050198 - 1 May 2025
Viewed by 844
Abstract
Alginate lyase degrades alginate through the β-elimination mechanism to produce alginate oligosaccharides (AOS) with notable biochemical properties and diverse biological activities. However, its poor thermostability limits large-scale industrial production. In this study, we employed a rational computational design strategy combining computer-aided evolutionary coupling [...] Read more.
Alginate lyase degrades alginate through the β-elimination mechanism to produce alginate oligosaccharides (AOS) with notable biochemical properties and diverse biological activities. However, its poor thermostability limits large-scale industrial production. In this study, we employed a rational computational design strategy combining computer-aided evolutionary coupling analysis and ΔΔGfold evaluation to enhance both the thermostability and catalytic activity of the alginate lyase VxAly7B-CM. Among ten single-point mutants, the E188N and S204G mutants exhibited increases in Tm from 47.0 °C to 48.9 °C and 50.2 °C, respectively, with specific activities of 3701.02 U/mg and 2812.01 U/mg at 45 °C. Notably, the combinatorial mutant E188N/S204G demonstrated a ΔTm of 5 °C and an optimal reaction temperature up to 50 °C, where its specific activity reached 3823.80 U/mg—a 31% increase. Moreover, its half-life at 50 °C was 38.4 h, which is 7.0 times that of the wild-type enzyme. Protein structural analysis and molecular dynamics simulations suggested that the enhanced catalytic performance and thermostability of the E188N/S204G mutant may be attributed to optimized surface charge distribution, strengthened hydrophobic interactions, and increased tertiary structure stability. Overall, our findings provided valuable insights into enzyme stabilization strategies and supported the industrial production of functional AOS. Full article
(This article belongs to the Special Issue Research on Seaweed-Degrading Enzymes)
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15 pages, 3410 KiB  
Article
Comparison of Phosphonium and Sulfoxonium Ylides in Ru(II)-Catalyzed Dehydrogenative Annulations: A Density Functional Theory Study
by Wei Zhou, Lei Zhang, Dan-Yang Liu, Xiaosi Ma, Jie Zhang and Jiajia Kang
Molecules 2025, 30(9), 1883; https://doi.org/10.3390/molecules30091883 - 23 Apr 2025
Viewed by 554
Abstract
Density functional theory calculations have been performed to explore the detailed mechanism of a ruthenium-catalyzed dehydrogenative annulation between α-carbonyl phosphonium ylide (A) and sulfoxonium ylide (B). The proposed catalytic cycles consist of several elementary steps in succession, namely the [...] Read more.
Density functional theory calculations have been performed to explore the detailed mechanism of a ruthenium-catalyzed dehydrogenative annulation between α-carbonyl phosphonium ylide (A) and sulfoxonium ylide (B). The proposed catalytic cycles consist of several elementary steps in succession, namely the C–H activation of ylide A, the insertion of ylide B, reductive elimination, protodemetallation, and an intramolecular Wittig reaction, in which C–H activation is rate-limiting, with a free energy barrier of 31.7 kcal/mol. As A and B are both capable of being a C–H activation substrate and a carbene precursor, there are potentially four competing pathways including homo-coupling reactions. Further calculations demonstrate that A is more reactive in the C–H activation step than B, while the opposite conclusion is true for the ylide insertion step, which can successfully explain the fact that the solely observed product originated from the use of A as the C–H activation substrate and B as the carbene precursor. Molecular electrostatic potential, charge decomposition, and electron density difference analyses were performed to understand the distinct behaviors of the two ylides and the nature of the key ruthenium–carbene intermediate. Full article
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21 pages, 23863 KiB  
Article
Application of AC-DC-AC Accelerated Aging to Assess the Galvanic Corrosion Risk of Mild Steel Coated with Graphene-Embedded Epoxy Coatings
by Kazem Sabet-Bokati and Kevin Paul Plucknett
Coatings 2025, 15(5), 501; https://doi.org/10.3390/coatings15050501 - 23 Apr 2025
Viewed by 696
Abstract
This study presents a novel approach to evaluate the galvanic corrosion risk of mild steel coated with graphene-embedded epoxy coatings. The potential for graphene platelets to promote anodic dissolution of the underlying steel substrate via galvanic corrosion mechanisms was systematically assessed through the [...] Read more.
This study presents a novel approach to evaluate the galvanic corrosion risk of mild steel coated with graphene-embedded epoxy coatings. The potential for graphene platelets to promote anodic dissolution of the underlying steel substrate via galvanic corrosion mechanisms was systematically assessed through the accelerated alternating current-direct current-alternating current (AC-DC-AC) technique and cathodic disbondment testing. The possible risk of displacing cathodic reactions from the coating–steel interface to the dispersed graphene platelets within the epoxy matrix was investigated by evaluating the degradation trend of the graphene-containing coating under the AC-DC-AC test. The degradation behaviour of both pure epoxy and graphene-embedded epoxy coatings during accelerated aging was characterized using electrochemical impedance spectroscopy (EIS) measurements. The finding highlighted the negligible catalytic effect of incorporated graphene platelets on the anodic dissolution of steel substrate. On the other hand, as an inert filler, graphene platelets contributed to the enhancement of the structural integrity of the epoxy matrix during the AC-DC-AC test and natural immersion in NaCl 3.5 wt % solution by enhancing the barrier performance of the coating. Despite their spectacular barrier performance, damaged graphene-containing coatings performed inferiorly against corrosion-induced delamination compared to pure epoxy. Samples underwent the cathodic disbondment test to eliminate the effect of substrate anodic dissolution from corrosion-induced delamination. The accelerated delamination of graphene-embedded epoxy coatings was attributed to the destructive impact of graphene platelets on the interfacial adhesion of the epoxy matrix to the steel substrate. Full article
(This article belongs to the Section Corrosion, Wear and Erosion)
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