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Pyridoxal and Salicylaldehyde Derivatives: Synthesis, Characterization, and Antifungal Potential Against Opportunistic Yeast Pathogens.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051165
Jairo Camacho, Carlos A Bejarano, John E Diaz, Yerly Vargas-Casanova, Silvia Katherine Carvajal, Valentina Diaz Santoyo, Claudia M Parra-Giraldo, Alix E Loaiza
{"title":"Pyridoxal and Salicylaldehyde Derivatives: Synthesis, Characterization, and Antifungal Potential Against Opportunistic Yeast Pathogens.","authors":"Jairo Camacho, Carlos A Bejarano, John E Diaz, Yerly Vargas-Casanova, Silvia Katherine Carvajal, Valentina Diaz Santoyo, Claudia M Parra-Giraldo, Alix E Loaiza","doi":"10.3390/molecules30051165","DOIUrl":"10.3390/molecules30051165","url":null,"abstract":"<p><p>This study reports the synthesis, characterization, and antifungal evaluation of a series of pyridoxal and salicylaldehyde derivatives, using synthetic methodologies such as radical cyclizations and click chemistry. Compounds <b>6a</b> and <b>6b</b>, featuring a fused dihydrobenzoxepine-pyridine scaffold, demonstrated effective fungicidal activity with MIC values of 19 µg/mL against <i>Cryptococcus neoformans</i> 2807. Similarly, compound <b>6b</b> exhibited notable activity with a MIC of 75 µg/mL against <i>Candida auris</i> PUJ-HUSI 537. Both compounds outperformed fluconazole (FLC) in these strains. In silico ADMET profiling revealed favorable pharmacokinetic properties, including blood-brain barrier penetration and drug-likeness parameters consistent with Lipinski's rule of five. Cytotoxicity assays on human fibroblasts confirmed the low toxicity of compound <b>6a</b> at the tested concentrations. These results highlight the potential of the fused dihydrobenzoxepine-pyridine scaffold as a promising antifungal candidate for further investigations.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901757/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Highly Efficient and Stable Mn-Co1.29Ni1.71O4 Electrocatalysts for Alkaline Water Electrolysis: Atomic Doping Strategy for Enhanced OER and HER Performance.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051162
Yijia Cheng, Xingyan Guo, Zhizheng Ma, Kehan Dong, Lihua Miao, Shuai Du
{"title":"Highly Efficient and Stable Mn-Co<sub>1.29</sub>Ni<sub>1.71</sub>O<sub>4</sub> Electrocatalysts for Alkaline Water Electrolysis: Atomic Doping Strategy for Enhanced OER and HER Performance.","authors":"Yijia Cheng, Xingyan Guo, Zhizheng Ma, Kehan Dong, Lihua Miao, Shuai Du","doi":"10.3390/molecules30051162","DOIUrl":"10.3390/molecules30051162","url":null,"abstract":"<p><p>Water electrolysis for hydrogen production has garnered significant attention due to its advantages of high efficiency, environmental friendliness, and abundant resources. Developing cost-effective, efficient, and stable materials for water electrolysis is therefore crucial. In this work, we synthesized a series of highly efficient multifunctional Mn-Co<sub>1.29</sub>Ni<sub>1.71</sub>O<sub>4</sub> electrocatalysts through an atomic doping strategy for alkaline electrocatalysts. The unique structure features and large specific surface area of these catalysts provide abundant active sites. The Mn-Co<sub>1.29</sub>Ni<sub>1.71</sub>O<sub>4</sub> catalysts exhibit an excellent oxygen evolution reaction (OER) performance in 1.0 M KOH electrolyte, with an overpotential of 334.3 mV at a current density of 10 mA cm<sup>-2</sup> and 373.3 mV at 30 mA cm<sup>-2</sup>. Additionally, the catalysts also demonstrate a Tafel slope of 76.7 mV dec<sup>-1</sup> and outstanding durability. As hydrogen evolution reaction (HER) electrocatalysts, it shows an overpotential of 203.5 mV at -10 mA cm<sup>-2</sup> and a Tafel slope of 113.6 mV dec<sup>-1</sup>. When the catalysts can be utilized for the overall water splitting, the catalyst requires a decomposition voltage of 1.96 V at 50 mA cm<sup>-2</sup>. These results indicate that the high catalytic activity and stability of Mn-Co<sub>1.29</sub>Ni<sub>1.71</sub>O<sub>4</sub> samples make it a highly promising candidate for industrial-scale applications.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901972/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
The Ligand Binding Domain of the Cell Wall Protein SraP Modulates Macrophage Apoptosis and Inflammatory Responses in Staphylococcus aureus Infections.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051168
He Sun, Robert W Li, Thomas T Y Wang, Lin Ding
{"title":"The Ligand Binding Domain of the Cell Wall Protein SraP Modulates Macrophage Apoptosis and Inflammatory Responses in <i>Staphylococcus aureus</i> Infections.","authors":"He Sun, Robert W Li, Thomas T Y Wang, Lin Ding","doi":"10.3390/molecules30051168","DOIUrl":"10.3390/molecules30051168","url":null,"abstract":"<p><p>The <i>Staphylococcus aureus</i> cell wall protein serine rich adhesin for platelets (SraP) belongs to a large surface glycoprotein family of adhesins. Here, we provide experimental evidence that SraP mediates macrophage functions in a human monocyte-derived macrophage model via its N-terminal L-lectin module (LLM) in the ligand binding region. Our flow cytometry data demonstrated that macrophages infected by the LLM deletion strain profoundly impacted apoptosis, reducing the percentage of apoptotic cells by approximately 50%, whereas LLM overexpression significantly increased the percentage of early-stage apoptotic cells (<i>p</i> < 0.001). LLM deletion significantly enhanced phagocytosis by macrophages by increasing the number of engulfed bacteria, resulting in a significant increase in bacterial killing and leading to a notable decrease in bacterial survival within macrophages (<i>p</i> < 0.001). Furthermore, LLM modulated the ability of <i>S. aureus</i> to elicit inflammatory responses. The LLM deletion strain dampened the expression of proinflammatory factors but increased the expression of anti-inflammatory cytokines, such as IL10. Our evidence suggests that SraP likely plays a dual role in <i>S. aureus</i> pathogenesis, by acting as a virulence factor involved in bacterial adhesion and invasion and by mediating macrophage functions. Our future work will focus on the identification of small molecule inhibitors of LLM using molecular docking-based in silico screening and in vivo validation. Developing LLM inhibitors, alone or in combination with conventional antibiotics, may represent a novel strategy for combating <i>S. aureus</i> infections.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901804/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143615497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Fullerene-Passivated Methylammonium Lead Iodide Perovskite Absorber for High-Performance Self-Powered Photodetectors with Ultrafast Response and Broadband Detectivity.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051166
Lakshmi Praba, Yoseob Chung, Dong Ho Han, Jae Woong Jung
{"title":"Fullerene-Passivated Methylammonium Lead Iodide Perovskite Absorber for High-Performance Self-Powered Photodetectors with Ultrafast Response and Broadband Detectivity.","authors":"Lakshmi Praba, Yoseob Chung, Dong Ho Han, Jae Woong Jung","doi":"10.3390/molecules30051166","DOIUrl":"10.3390/molecules30051166","url":null,"abstract":"<p><p>We herein report the enhanced electrical properties of self-powered perovskite-based photodetectors with high sensitivity and responsivity by applying the surface passivation strategy using C<sub>60</sub> (fullerene) as a surface passivating agent. The perovskite (CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub>) thin film passivated with fullerene achieves a highly uniform and compact surface, showing reduced leakage current and higher photon-to-current conversion capability. As a result, the improved film quality of the perovskite layer allows excellent photon-detecting properties, including high values of external quantum efficiency (>95%), responsivity (>5 A W<sup>-1</sup>), and specific detectivity (<i>></i>10<sup>13</sup> Jones) at zero bias voltage, which surpasses those of the pristine perovskite-based device. Furthermore, the passivated device showed fast rise (0.18 μs) and decay times (17 μs), demonstrating high performance and ultrafast light-detecting capability of the self-powered perovskite-based photodetectors.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901672/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Spectroscopic Characterization Using 1H and 13C Nuclear Magnetic Resonance and Computational Analysis of the Complex of Donepezil with 2,6-Methyl-β-Cyclodextrin and Hydroxy Propyl Methyl Cellulose.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051169
Nikoletta Zoupanou, Paraskevi Papakyriakopoulou, Nikitas Georgiou, Antigoni Cheilari, Uroš Javornik, Peter Podbevsek, Demeter Tzeli, Georgia Valsami, Thomas Mavromoustakos
{"title":"Spectroscopic Characterization Using <sup>1</sup>H and <sup>13</sup>C Nuclear Magnetic Resonance and Computational Analysis of the Complex of Donepezil with 2,6-Methyl-β-Cyclodextrin and Hydroxy Propyl Methyl Cellulose.","authors":"Nikoletta Zoupanou, Paraskevi Papakyriakopoulou, Nikitas Georgiou, Antigoni Cheilari, Uroš Javornik, Peter Podbevsek, Demeter Tzeli, Georgia Valsami, Thomas Mavromoustakos","doi":"10.3390/molecules30051169","DOIUrl":"10.3390/molecules30051169","url":null,"abstract":"<p><p>Donepezil (DH), a selective acetylcholinesterase inhibitor, is widely used to manage symptoms of mild to moderate Alzheimer's disease by enhancing cholinergic neurotransmission and preventing acetylcholine breakdown. Despite the effectiveness of oral formulations, extensive hepatic metabolism and low systemic bioavailability have driven the search for alternative delivery systems. This study focuses on nasal delivery as a non-parenteral substitute, utilizing hydroxypropyl methylcellulose (HPMC) for its mucoadhesive properties and methyl-β-cyclodextrin (Me-β-CD) for its ability to enhance permeability and form inclusion complexes with drugs. Prior studies demonstrated the potential of HPMC-based nasal films for nose-to-brain delivery of donepezil and highlighted Me-β-CD's role in improving drug solubility. Building on this, transparent gel formulations containing DH, HPMC, and 2,6 Me-β-CD were developed to investigate molecular interactions within two- and three-component systems. This study utilized a combination of nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT) to provide detailed insights into the interactions between DH, 2,6-Me-β-CD, and HPMC. The findings provide critical insights into drug-excipient interactions, aiding the optimization of stability, solubility, and controlled release. This advances the rational design of nanotechnology-based drug delivery systems for enhanced therapeutic efficacy.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11902010/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Ovalbumin-Mediated Biogenic Synthesis of ZnO and MgO Nanostructures: A Path Toward Green Nanotechnology.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051164
Adriana-Gabriela Schiopu, Elena Andreea Vijan, Ecaterina Magdalena Modan, Sorin Georgian Moga, Denis Aurelian Negrea, Daniela Istrate, Georgiana Cîrstea, Mihai Oproescu, Şaban Hakan Atapek
{"title":"Ovalbumin-Mediated Biogenic Synthesis of ZnO and MgO Nanostructures: A Path Toward Green Nanotechnology.","authors":"Adriana-Gabriela Schiopu, Elena Andreea Vijan, Ecaterina Magdalena Modan, Sorin Georgian Moga, Denis Aurelian Negrea, Daniela Istrate, Georgiana Cîrstea, Mihai Oproescu, Şaban Hakan Atapek","doi":"10.3390/molecules30051164","DOIUrl":"10.3390/molecules30051164","url":null,"abstract":"<p><p>Sustainable and eco-friendly synthesis methods for nanoparticles are crucial for advancing green nanotechnology. This study presents the biogenic synthesis of zinc oxide (ZnO) and magnesium oxide (MgO) nanoparticles using ovalbumin, an abundant and non-toxic protein from egg white. The synthesis process was optimized by varying metal ion concentrations to control particle size and morphology. Characterization using ATR-FTIR, XRD, SEM, and UV-VIS confirmed the successful formation of uniform, well-crystallized nanoparticles with sizes ranging from 7.9 to 13.5 nm. ZnO nanoparticles exhibited superior antimicrobial efficacy against <i>Escherichia coli</i> and <i>Enterococcus faecalis</i>, while MgO nanoparticles showed enhanced potential environmental remediation. These findings highlight ovalbumin as a versatile agent for the green synthesis of ZnO and MgO nanomaterials, with promising applications in the medical, environmental, and optoelectronic fields. The results indicate that this biogenic method can serve as a sustainable proposal to produce nanostructured materials with diverse applications in the medical and environmental fields, such as eliminating pathogenic bacteria and purifying contaminated environments. Overall, this study significantly contributes to the development of sustainable nanomaterials and opens up new perspectives on the use of ovalbumin protein in the synthesis of multifunctional nanostructured materials.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901580/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Improving Bitumen Properties with Chitosan: A Sustainable Approach to Road Construction.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051170
Paolino Caputo, Cesare Oliviero Rossi, Pietro Calandra, Debora Policastro, Eugenia Giorno, Nicolas Godbert, Iolinda Aiello
{"title":"Improving Bitumen Properties with Chitosan: A Sustainable Approach to Road Construction.","authors":"Paolino Caputo, Cesare Oliviero Rossi, Pietro Calandra, Debora Policastro, Eugenia Giorno, Nicolas Godbert, Iolinda Aiello","doi":"10.3390/molecules30051170","DOIUrl":"10.3390/molecules30051170","url":null,"abstract":"<p><p>This research explores the utilization of chitosan, a naturally derived biopolymer, as an innovative additive in bitumen for road construction. The experimental procedure for incorporating chitosan into bitumen, in agreement with its thermal stability, is described. Four different types of chitosan (two different degrees of deacetylation: >75 and >90% in free amine groups; molecular weight ranging from 100 to 800 kD) have been considered. Each chitosan was added to a bitumen at 1, 3, 6 wt%, and the mechanical characteristics were tested by dynamic shear rheology with the aim of testing the thermal stability of modified bitumen. An increase in the gel-to-sol temperature transition was generally found in the presence of chitosan, suggesting enhanced resistance to deformation under traffic loads. The most marked effect was obtained for chitosan with a molecular weight of 310,000-375,000 kD and with a deacetylation degree ≥75% (free amine groups). In addition, it was found that chitosan can slow down the oxidative aging of bitumen, especially when chitosan with high molecular weight (600,000-800,000 kD) and with a deacetylation degree >90% (free amine groups) was used. This further finding suggests that chitosan can potentially extend the final road pavement life.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901635/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Research on the Evolution Characteristics and Influencing Factors of Foamy Oil Bubbles in Porous Media.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-05 DOI: 10.3390/molecules30051163
Moxi Zhang, Xinglong Chen, Weifeng Lyu
{"title":"Research on the Evolution Characteristics and Influencing Factors of Foamy Oil Bubbles in Porous Media.","authors":"Moxi Zhang, Xinglong Chen, Weifeng Lyu","doi":"10.3390/molecules30051163","DOIUrl":"10.3390/molecules30051163","url":null,"abstract":"<p><p>This study systematically investigates the formation mechanism and development characteristics of the \"foamy oil\" phenomenon during pressure depletion development of high-viscosity crude oil through a combination of physical experiments and numerical simulations. Using Venezuelan foamy oil as the research subject, an innovative heterogeneous pore-etched glass model was constructed to simulate the pressure depletion process, revealing for the first time that bubble growth predominantly occurs during the migration stage. Experimental results demonstrate that heavy components significantly delay degassing by stabilizing gas-liquid interfaces, while the continuous gas-liquid diffusion effect explains the unique development characteristics of foamy oil-high oil recovery and delayed phase transition-from a microscopic perspective. A multi-scale coupling analysis method was established: molecular-scale simulations were employed to model component diffusion behavior. By improving the traditional Volume of Fluid (VOF) method and introducing diffusion coefficients, a synergistic model integrating a single momentum equation and fluid volume fraction was developed to quantitatively characterize the dynamic evolution of bubbles. Simulation results indicate significant differences in dominant controlling factors: oil phase viscosity has the greatest influence (accounting for ~50%), followed by gas component content (~35%), and interfacial tension the least (~15%). Based on multi-factor coupling analysis, an empirical formula for bubble growth incorporating diffusion coefficients was proposed, elucidating the intrinsic mechanism by which heavy components induce unique development effects through interfacial stabilization, viscous inhibition, and dynamic diffusion. This research breaks through the limitations of traditional production dynamic analysis, establishing a theoretical model for foamy oil development from the perspective of molecular-phase behavior combined with flow characteristics. It not only provides a rational explanation for the \"high oil production, low gas production\" phenomenon but also offers theoretical support for optimizing extraction processes (e.g., gas component regulation, viscosity control) through quantified parameter weightings. The findings hold significant scientific value for advancing heavy oil recovery theory and guiding efficient foamy oil development. Future work will extend to studying multiphase flow coupling mechanisms in porous media, laying a theoretical foundation for intelligent control technology development.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901648/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Two Methods for Superposing the Structures of Like-Molecule Assemblies: Application to Peptide and Protein Oligomers and Aggregates.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-04 DOI: 10.3390/molecules30051156
Adam Liwo, Mateusz Leśniewski
{"title":"Two Methods for Superposing the Structures of Like-Molecule Assemblies: Application to Peptide and Protein Oligomers and Aggregates.","authors":"Adam Liwo, Mateusz Leśniewski","doi":"10.3390/molecules30051156","DOIUrl":"10.3390/molecules30051156","url":null,"abstract":"<p><p>Two algorithms are proposed for the superposition of assemblies of like molecules (e.g., peptide and proteins homooligomers and homoaggregates), which do not require examining all permutations of the molecules. Both start from searching the mutual orientation of the two assemblies over a grid of quaternion components for the sub-optimal mapping and orientation of the molecules of the second to those of the first assembly. The first one, termed Like-Molecule Assembly Distance Alignment (LMADA), uses Singular Value Decomposition to superpose the two assemblies, given the sub-optimal mapping. The second one, termed Like-Molecule Assembly Gaussian Distance Alignment (LMAGDA), minimizes the negative of the logarithm of the sum of the Gaussian terms in the distances between the corresponding atoms/sites of all pairs of molecules of the two assemblies in quaternion components, starting from those estimated in the first stage. Both algorithms yield as good or nearly as good superposition, in terms of root mean square deviation (RMSD), as examining all permutations to find the lowest RMSD. LMADA results in lower RMSDs, while LMAGDA in a better alignment of the geometrically matching sections of the assemblies. The costs of the proposed algorithms scale only with N2, <i>N</i> being the number of molecules in the assembly, as opposed to N! when examining all permutations.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11902252/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Ultrasound-Assisted Extraction, Characterization, and Antioxidant Activities of the Polysaccharides from Fermented Astragalus membranaceus.
IF 4.2 2区 化学
Molecules Pub Date : 2025-03-04 DOI: 10.3390/molecules30051159
Jingyan Zhang, Zijing Liang, Kang Zhang, Xi Tang, Lei Wang, Xueyan Gu, Huub F J Savelkoul, Jianxi Li
{"title":"Ultrasound-Assisted Extraction, Characterization, and Antioxidant Activities of the Polysaccharides from Fermented <i>Astragalus membranaceus</i>.","authors":"Jingyan Zhang, Zijing Liang, Kang Zhang, Xi Tang, Lei Wang, Xueyan Gu, Huub F J Savelkoul, Jianxi Li","doi":"10.3390/molecules30051159","DOIUrl":"10.3390/molecules30051159","url":null,"abstract":"<p><p>This study aimed to optimize the ultrasound-assisted extraction (UAE) of polysaccharides from fermented <i>Astragalus membranaceus</i> (FAPS) and to investigate the physicochemical properties and antioxidant activities of the extracted polysaccharides. Using a combination of single-factor experiments and response surface methodology based on a Box-Behnken design, we improved the extraction of crude FAPS without deproteinization. Under optimal conditions (50 °C, 60 min, 8 mL/g, 480 W), the yield of crude FAPS obtained by UAE (7.35% ± 0.08) exceeded the yield from convectional hot water extraction (6.95% ± 0.24). After protein removal, the FAPS was subjected to comprehensive chemical analyses, including HPLC, HPGPC, FT-IR, UV spectroscopy, and a Congo red assay. The results showed that FAPS had a significantly higher carbohydrate content compared to the non-fermented group (95.38% ± 6.20% vs. 90.938% ± 3.80%), while the protein content was significantly lower than that of the non-fermented <i>Astragalus</i> polysaccharides (APS) group (1.26% ± 0.34% vs. 6.76% ± 0.87%). In addition, FAPS had a higher average molecular weight and a lower Mw/Mn ratio compared to APS. The primary monosaccharides in FAPS were identified as Glc, Ara, Gal and GalA, with a molar ratio of 379.72:13.26:7.75:6.78, and FAPS lacked a triple helix structure. In vitro, antioxidant assays showed that FAPS possessed superior antioxidant properties compared to APS. These results emphasize the significant potential of FAPS as an antioxidant, possibly superior to that of APS. The results of this study suggest that fermentation and UAE offer promising applications for the development and utilization of <i>Astragalus membranaceus</i> for human and animal health.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 5","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11901734/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143616456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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