Ahmed Bayoudh, Nidhal Tarhouni, Raoudha Sadraoui, Bilel Hadrich, Alina Violeta Ursu, Guillaume Pierre, Pascal Dubessay, Philippe Michaud, Imen Kallel
Pseudomonas aeruginosa elastase LasB accelerates refrigerated food spoilage through proteolytic degradation of muscle and milk proteins. While Marrubium vulgare essential oil terpenes exhibit antimicrobial activity, their weak potency and nonspecificity limit direct food preservation applications. This computational study aimed to rationally redesign terpene scaffolds into predicted selective LasB inhibitors. A virtual library of 635 terpene-peptide-phosphinic acid hybrids (expanded to 3940 conformers) was evaluated using consensus molecular docking (Glide/Flare) against LasB (PDB: 3DBK) and three human off-target proteases. Top candidates underwent duplicate 150 ns molecular dynamics simulations with MM/GBSA binding free-energy calculations. Computational screening identified thymol-Leu-Trp-phosphinic acid as the lead candidate with predicted binding affinity of -12.12 kcal/mol, comparable to reference inhibitor phosphoramidon (-11.87 kcal/mol), and predicted selectivity index of +0.12 kcal/mol representing a 2.3 kcal/mol advantage over human proteases. Molecular dynamics simulations indicated exceptional stability (98.7% stable frames, 0.12 Å inter-replica RMSD) with consistent zinc coordination. Structure-activity analysis revealed phosphinic zinc-binding groups (+1.57 kcal/mol), Leu-Trp linkers (+2.47 kcal/mol), and phenolic scaffolds (+1.35 kcal/mol) as predicted optimal structural features. This in silico study provides a computational framework and prioritized candidate set for developing natural product-derived food preservatives. All findings represent computational predictions requiring experimental validation through enzymatic assays, food model studies, and toxicological evaluation.
{"title":"Rational Design and Virtual Screening of Antimicrobial Terpene-Based Leads from <i>Marrubium vulgare</i> Essential Oil: Structure-Based Optimization for Food Preservation and Safety Applications.","authors":"Ahmed Bayoudh, Nidhal Tarhouni, Raoudha Sadraoui, Bilel Hadrich, Alina Violeta Ursu, Guillaume Pierre, Pascal Dubessay, Philippe Michaud, Imen Kallel","doi":"10.3390/foods15030541","DOIUrl":"10.3390/foods15030541","url":null,"abstract":"<p><p><i>Pseudomonas aeruginosa</i> elastase LasB accelerates refrigerated food spoilage through proteolytic degradation of muscle and milk proteins. While <i>Marrubium vulgare</i> essential oil terpenes exhibit antimicrobial activity, their weak potency and nonspecificity limit direct food preservation applications. This computational study aimed to rationally redesign terpene scaffolds into predicted selective LasB inhibitors. A virtual library of 635 terpene-peptide-phosphinic acid hybrids (expanded to 3940 conformers) was evaluated using consensus molecular docking (Glide/Flare) against LasB (PDB: 3DBK) and three human off-target proteases. Top candidates underwent duplicate 150 ns molecular dynamics simulations with MM/GBSA binding free-energy calculations. Computational screening identified thymol-Leu-Trp-phosphinic acid as the lead candidate with predicted binding affinity of -12.12 kcal/mol, comparable to reference inhibitor phosphoramidon (-11.87 kcal/mol), and predicted selectivity index of +0.12 kcal/mol representing a 2.3 kcal/mol advantage over human proteases. Molecular dynamics simulations indicated exceptional stability (98.7% stable frames, 0.12 Å inter-replica RMSD) with consistent zinc coordination. Structure-activity analysis revealed phosphinic zinc-binding groups (+1.57 kcal/mol), Leu-Trp linkers (+2.47 kcal/mol), and phenolic scaffolds (+1.35 kcal/mol) as predicted optimal structural features. This in silico study provides a computational framework and prioritized candidate set for developing natural product-derived food preservatives. All findings represent computational predictions requiring experimental validation through enzymatic assays, food model studies, and toxicological evaluation.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12897207/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Covalent modification of polyphenols effectively enhances functional properties of proteins. This study conjugated potato protein isolate (PPI) with gallic acid (GA) via an alkaline method to investigate structural and functional alterations. Successful conjugation was confirmed by a significant decrease in free amino and sulfhydryl groups, coupled with a marked increase in total phenolic content. Multispectroscopic analyses indicated a loosening of the secondary structure and notable changes in the tertiary conformation. Molecular dynamics (MD) simulations corroborated these findings, revealing that GA conjugation induced conformational expansion, improved structural stability, and enhanced surface hydrophilicity. These structural modifications led to substantial functional improvements in the PPI-GA conjugates, including enhanced dispersion stability, improved emulsifying performance, strengthened antioxidant activity, and increased thermal stability. This research may provide effective strategy and technical support for the improvement of functional properties of PPI and expand its application in the food industry.
{"title":"Structural Transformation and Functional Improvement of Potato Protein-Gallic Acid Conjugates: Multispectroscopy and Molecular Dynamics Simulations.","authors":"Zhenjing Huang, Jiahao Luo, Xiaoyun Fei, Deming Gong, Xing Hu, Guowen Zhang","doi":"10.3390/foods15030556","DOIUrl":"10.3390/foods15030556","url":null,"abstract":"<p><p>Covalent modification of polyphenols effectively enhances functional properties of proteins. This study conjugated potato protein isolate (PPI) with gallic acid (GA) via an alkaline method to investigate structural and functional alterations. Successful conjugation was confirmed by a significant decrease in free amino and sulfhydryl groups, coupled with a marked increase in total phenolic content. Multispectroscopic analyses indicated a loosening of the secondary structure and notable changes in the tertiary conformation. Molecular dynamics (MD) simulations corroborated these findings, revealing that GA conjugation induced conformational expansion, improved structural stability, and enhanced surface hydrophilicity. These structural modifications led to substantial functional improvements in the PPI-GA conjugates, including enhanced dispersion stability, improved emulsifying performance, strengthened antioxidant activity, and increased thermal stability. This research may provide effective strategy and technical support for the improvement of functional properties of PPI and expand its application in the food industry.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12896807/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Taha Mehany, José M González-Sáiz, Consuelo Pizarro
Background: Oxidative degradation during deep frying negatively affects the nutritional quality and stability of edible oils. Rapid, non-destructive methods to monitor oxidation, particularly in antioxidant-enriched oils, are therefore of growing interest.
Materials and methods: This study investigates the potential of near-infrared (NIR) spectroscopy combined with chemometric modeling-specifically the Stepwise Decorrelation of Variables (SELECT) algorithm and Ordinary Least Squares (OLS) regression-to quantitatively assess oxidation dynamics in edible oils enriched with hydroxytyrosol extract from olive fruit during deep frying. Extra virgin olive oil, virgin olive oil, refined olive oil, refined sunflower oil, and high-oleic sunflower oil were evaluated under controlled thermal degradation conditions.
Results: Variable selection identified key NIR spectral regions related to acidity, conjugated dienes (K232), secondary oxidation indices (K270 and ΔK), peroxide value (PV), anisidine value (AnV), and the total oxidation (TOTOX) index. From 700 measured wavelengths, a limited number were sufficient for robust prediction (16-30 wavelengths depending on the parameter), with critical sensitivity observed around 1792 nm and 1392 nm. The optimized NIR-SELECT-OLS models showed strong predictive performance across oil types (R2 > 0.90; explained variance > 85%).
Conclusions: The results demonstrate that hydroxytyrosol enrichment enhances the oxidative and nutritional stability of edible oils during deep frying. Moreover, the integration of NIR spectroscopy with chemometric modeling provides an effective, non-destructive tool for real-time monitoring of oil oxidation, supporting sustainable quality control, process optimization, and antioxidant fortification in functional edible oils.
{"title":"Rapid Monitoring and Quantification of Primary and Secondary Oxidative Markers in Edible Oils During Deep Frying Using Near-Infrared Spectroscopy and Chemometrics.","authors":"Taha Mehany, José M González-Sáiz, Consuelo Pizarro","doi":"10.3390/foods15030557","DOIUrl":"10.3390/foods15030557","url":null,"abstract":"<p><strong>Background: </strong>Oxidative degradation during deep frying negatively affects the nutritional quality and stability of edible oils. Rapid, non-destructive methods to monitor oxidation, particularly in antioxidant-enriched oils, are therefore of growing interest.</p><p><strong>Materials and methods: </strong>This study investigates the potential of near-infrared (NIR) spectroscopy combined with chemometric modeling-specifically the Stepwise Decorrelation of Variables (SELECT) algorithm and Ordinary Least Squares (OLS) regression-to quantitatively assess oxidation dynamics in edible oils enriched with hydroxytyrosol extract from olive fruit during deep frying. Extra virgin olive oil, virgin olive oil, refined olive oil, refined sunflower oil, and high-oleic sunflower oil were evaluated under controlled thermal degradation conditions.</p><p><strong>Results: </strong>Variable selection identified key NIR spectral regions related to acidity, conjugated dienes (K<sub>232</sub>), secondary oxidation indices (K<sub>270</sub> and ΔK), peroxide value (PV), anisidine value (AnV), and the total oxidation (TOTOX) index. From 700 measured wavelengths, a limited number were sufficient for robust prediction (16-30 wavelengths depending on the parameter), with critical sensitivity observed around 1792 nm and 1392 nm. The optimized NIR-SELECT-OLS models showed strong predictive performance across oil types (R<sup>2</sup> > 0.90; explained variance > 85%).</p><p><strong>Conclusions: </strong>The results demonstrate that hydroxytyrosol enrichment enhances the oxidative and nutritional stability of edible oils during deep frying. Moreover, the integration of NIR spectroscopy with chemometric modeling provides an effective, non-destructive tool for real-time monitoring of oil oxidation, supporting sustainable quality control, process optimization, and antioxidant fortification in functional edible oils.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12897350/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ivan De Marco, Vanessa Cortina Zanetti, Ana Paula Zapelini de Melo, Natália Regina Coldebella Ferreira, Callebe Camelo-Silva, Jamile Caroline Siewerdt Duarte Silveira, Mariane Wolf, Silvani Verruck
Artisanal colonial cheese (ACC) produced from raw milk is a rich reservoir of autochthonous lactic acid bacteria (LAB), but strain-level evidence supporting safe downstream application and technological stability remains limited. In this study, 10 LAB isolates from ACC were screened for phenotypic safety, antimicrobial susceptibility, and probiotic-related traits, and their viability was further assessed after inulin-based spray-drying microencapsulation under different storage temperatures. All isolates showed no hemolytic or mucinolytic activity and did not produce gelatinase, supporting an initial safety profile, and all strains were sensitive to at least two antimicrobial classes. Strain prioritization identified Lacticaseibacillus casei LAB06, LAB09, and LAB10 and Lactiplantibacillus plantarum LAB03 as the most robust candidates for downstream development because they maintained stable cell counts throughout simulated gastrointestinal digestion. Inulin spray-drying yielded structurally stable microcapsules and supported refrigerated storage, with substantially lower viability losses at 4 °C than at 25 °C; notably, L. plantarum LAB01 and LAB02 showed the best refrigerated shelf-life, remaining above 6.0 log CFU/g after 45 days. Together, these results position ACC as a source of promising LAB candidates and highlight cold-chain-compatible microencapsulation as a strategy to support safe functional food development with potential public health benefits.
{"title":"Study of the Probiotic Potential of Lactic Acid Bacteria Isolated from Artisanal Colonial Cheese and Evaluation of Microencapsulation as a Protective Method Under Simulated Gastrointestinal Conditions.","authors":"Ivan De Marco, Vanessa Cortina Zanetti, Ana Paula Zapelini de Melo, Natália Regina Coldebella Ferreira, Callebe Camelo-Silva, Jamile Caroline Siewerdt Duarte Silveira, Mariane Wolf, Silvani Verruck","doi":"10.3390/foods15030547","DOIUrl":"10.3390/foods15030547","url":null,"abstract":"<p><p>Artisanal colonial cheese (ACC) produced from raw milk is a rich reservoir of autochthonous lactic acid bacteria (LAB), but strain-level evidence supporting safe downstream application and technological stability remains limited. In this study, 10 LAB isolates from ACC were screened for phenotypic safety, antimicrobial susceptibility, and probiotic-related traits, and their viability was further assessed after inulin-based spray-drying microencapsulation under different storage temperatures. All isolates showed no hemolytic or mucinolytic activity and did not produce gelatinase, supporting an initial safety profile, and all strains were sensitive to at least two antimicrobial classes. Strain prioritization identified <i>Lacticaseibacillus casei</i> LAB06, LAB09, and LAB10 and <i>Lactiplantibacillus plantarum</i> LAB03 as the most robust candidates for downstream development because they maintained stable cell counts throughout simulated gastrointestinal digestion. Inulin spray-drying yielded structurally stable microcapsules and supported refrigerated storage, with substantially lower viability losses at 4 °C than at 25 °C; notably, <i>L. plantarum</i> LAB01 and LAB02 showed the best refrigerated shelf-life, remaining above 6.0 log CFU/g after 45 days. Together, these results position ACC as a source of promising LAB candidates and highlight cold-chain-compatible microencapsulation as a strategy to support safe functional food development with potential public health benefits.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12897274/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Juyuan He, Anum Ali Ahmad, Jiancui Wang, Qingling Ma, Shengzhen Hou, Zenghai Luo, Chao Yang
<p><p>As a source of non-protein nitrogen, ammonium chloride (NH<sub>4</sub>Cl) is widely utilized in ruminant diets to reduce feed costs. However, the impact of its supplementation level on the flavor of sheep meat remains unclear, despite the known influence of fat on meat flavor. This study aimed to investigate the effects of dietary NH<sub>4</sub>Cl supplementation levels on the lipidome and flavor compounds of subcutaneous adipose tissue in Tibetan sheep, providing a scientific basis for dietary optimization in Tibetan sheep farming. Eighty 2-month-old early-weaned Tibetan lambs were selected and randomly allocated into four groups, fed diets supplemented with 0% (N0 group), 1.49% (N1 group), 2.24% (N2 group), and 3.01% (N3 group) NH<sub>4</sub>Cl for an experimental period of 105 days. The study conducted histomorphological observations, lipidomics analysis, and determination of flavor compounds. The results showed that NH<sub>4</sub>Cl supplementation significantly reduced (<i>p</i> < 0.05) the contents of various unsaturated fatty acids and n-3 polyunsaturated fatty acids (n-3 PUFA) in the subcutaneous adipose tissue of Tibetan sheep. Specifically, the total saturated fatty acid (total SFA) content in the N3 group was significantly higher than that in the other groups, while the total monounsaturated fatty acid (total MUFA) content was significantly lower than that in the N1 and N2 groups (<i>p</i> < 0.05). The absolute contents of phosphatidylcholine (PC), phosphatidylethanolamine (PE), and the sum of triglycerides (TGs) and diglycerides (DGs) in the N3 group were significantly higher (<i>p</i> < 0.05) than those in the other groups. Regarding flavor compounds, the contents of ketone aroma compounds, such as 2-propanone and 2-butanone monomer, were significantly higher (<i>p</i> < 0.05) in the N0 group than in the other groups. The ammonia content in the N1 and N3 groups was significantly higher (<i>p</i> < 0.05) than that in the N0 and N2 groups, while the allyl sulfide content in the N2 group was significantly higher (<i>p</i> < 0.05) than that in the other groups. Correlation analysis revealed that the majority of TG and DG differential lipids were significantly positively correlated with allyl sulfide, and most differential lipids belonging to the PC, PE, and hexosylceramide (Hex1Cer) classes were significantly positively correlated with ammonia (|r| ≥ 0.80, <i>p</i> < 0.01). Conversely, PC (16:0_18:3) exhibited significant negative correlations with multiple beneficial aroma compounds (|r| ≥ 0.80, <i>p</i> < 0.01). The study indicates that dietary NH<sub>4</sub>Cl supplementation levels exceeding 2.24% are associated with alterations in lipid metabolism and reduced synthesis of unsaturated fatty acids and beneficial flavor compounds, such as 2-propanone and 2-butanone, in subcutaneous adipose tissue. This is also associated with the abnormal accumulation of phospholipids and ceramides, which correlate strongly with elevated ammonia
{"title":"Effects of Dietary Ammonium Chloride Supplementation on the Lipidome and Volatile Flavor Compounds in the Subcutaneous Adipose Tissue of Tibetan Sheep.","authors":"Juyuan He, Anum Ali Ahmad, Jiancui Wang, Qingling Ma, Shengzhen Hou, Zenghai Luo, Chao Yang","doi":"10.3390/foods15030554","DOIUrl":"10.3390/foods15030554","url":null,"abstract":"<p><p>As a source of non-protein nitrogen, ammonium chloride (NH<sub>4</sub>Cl) is widely utilized in ruminant diets to reduce feed costs. However, the impact of its supplementation level on the flavor of sheep meat remains unclear, despite the known influence of fat on meat flavor. This study aimed to investigate the effects of dietary NH<sub>4</sub>Cl supplementation levels on the lipidome and flavor compounds of subcutaneous adipose tissue in Tibetan sheep, providing a scientific basis for dietary optimization in Tibetan sheep farming. Eighty 2-month-old early-weaned Tibetan lambs were selected and randomly allocated into four groups, fed diets supplemented with 0% (N0 group), 1.49% (N1 group), 2.24% (N2 group), and 3.01% (N3 group) NH<sub>4</sub>Cl for an experimental period of 105 days. The study conducted histomorphological observations, lipidomics analysis, and determination of flavor compounds. The results showed that NH<sub>4</sub>Cl supplementation significantly reduced (<i>p</i> < 0.05) the contents of various unsaturated fatty acids and n-3 polyunsaturated fatty acids (n-3 PUFA) in the subcutaneous adipose tissue of Tibetan sheep. Specifically, the total saturated fatty acid (total SFA) content in the N3 group was significantly higher than that in the other groups, while the total monounsaturated fatty acid (total MUFA) content was significantly lower than that in the N1 and N2 groups (<i>p</i> < 0.05). The absolute contents of phosphatidylcholine (PC), phosphatidylethanolamine (PE), and the sum of triglycerides (TGs) and diglycerides (DGs) in the N3 group were significantly higher (<i>p</i> < 0.05) than those in the other groups. Regarding flavor compounds, the contents of ketone aroma compounds, such as 2-propanone and 2-butanone monomer, were significantly higher (<i>p</i> < 0.05) in the N0 group than in the other groups. The ammonia content in the N1 and N3 groups was significantly higher (<i>p</i> < 0.05) than that in the N0 and N2 groups, while the allyl sulfide content in the N2 group was significantly higher (<i>p</i> < 0.05) than that in the other groups. Correlation analysis revealed that the majority of TG and DG differential lipids were significantly positively correlated with allyl sulfide, and most differential lipids belonging to the PC, PE, and hexosylceramide (Hex1Cer) classes were significantly positively correlated with ammonia (|r| ≥ 0.80, <i>p</i> < 0.01). Conversely, PC (16:0_18:3) exhibited significant negative correlations with multiple beneficial aroma compounds (|r| ≥ 0.80, <i>p</i> < 0.01). The study indicates that dietary NH<sub>4</sub>Cl supplementation levels exceeding 2.24% are associated with alterations in lipid metabolism and reduced synthesis of unsaturated fatty acids and beneficial flavor compounds, such as 2-propanone and 2-butanone, in subcutaneous adipose tissue. This is also associated with the abnormal accumulation of phospholipids and ceramides, which correlate strongly with elevated ammonia ","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12896583/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yutao Shi, Yuan Yang, Xi Cheng, Canyang Huang, Yan Huang, Li Lu, Shuyan Wang, Yucheng Zheng, Feiquan Wang, Bo Zhang, Shulin Zheng
L-theanine is a bioactive non-protein amino acid predominantly derived from tea plants (Camellia sinensis), widely recognized for its potential benefits in mood regulation and psychological health. Despite its promising neuropsychological profile, the specific molecular targets and mechanisms underlying its antidepressant activity remain incompletely understood. In the present study, an integrated network pharmacology strategy, combined with molecular docking and molecular dynamics (MD) simulations, was employed to systematically elucidate the potential antidepressant mechanisms of L-theanine. By intersecting predicted drug targets with depression-related genes, 40 potential targets were identified. Protein-protein interaction (PPI) network analysis subsequently pinpointed five hub targets: PRKACA, GRIA2, GRIN1, GRIA1, and HTR1A. Functional enrichment analyses (KEGG and GO) indicated that these targets are primarily implicated in critical pathological processes of depression, including neurotransmitter regulation, glutamatergic synaptic transmission, stress response signaling, and neurotrophin-related pathways. Molecular docking revealed favorable binding affinities between L-theanine and the key targets. Furthermore, MD simulations and binding free energy calculations corroborated the structural stability and thermodynamic favorability of these protein-ligand complexes. Overall, this study provides hypothesis-generating insights into the antidepressant mechanisms of L-theanine from a multi-target perspective, offering a theoretical foundation to guide future experimental validation in depression research.
{"title":"Antidepressant Mechanisms of L-Theanine in Tea Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations.","authors":"Yutao Shi, Yuan Yang, Xi Cheng, Canyang Huang, Yan Huang, Li Lu, Shuyan Wang, Yucheng Zheng, Feiquan Wang, Bo Zhang, Shulin Zheng","doi":"10.3390/foods15030555","DOIUrl":"10.3390/foods15030555","url":null,"abstract":"<p><p>L-theanine is a bioactive non-protein amino acid predominantly derived from tea plants (<i>Camellia sinensis</i>), widely recognized for its potential benefits in mood regulation and psychological health. Despite its promising neuropsychological profile, the specific molecular targets and mechanisms underlying its antidepressant activity remain incompletely understood. In the present study, an integrated network pharmacology strategy, combined with molecular docking and molecular dynamics (MD) simulations, was employed to systematically elucidate the potential antidepressant mechanisms of L-theanine. By intersecting predicted drug targets with depression-related genes, 40 potential targets were identified. Protein-protein interaction (PPI) network analysis subsequently pinpointed five hub targets: PRKACA, GRIA2, GRIN1, GRIA1, and HTR1A. Functional enrichment analyses (KEGG and GO) indicated that these targets are primarily implicated in critical pathological processes of depression, including neurotransmitter regulation, glutamatergic synaptic transmission, stress response signaling, and neurotrophin-related pathways. Molecular docking revealed favorable binding affinities between L-theanine and the key targets. Furthermore, MD simulations and binding free energy calculations corroborated the structural stability and thermodynamic favorability of these protein-ligand complexes. Overall, this study provides hypothesis-generating insights into the antidepressant mechanisms of L-theanine from a multi-target perspective, offering a theoretical foundation to guide future experimental validation in depression research.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12897157/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xue Zhao, Shan Huang, Ya Wei, Di Wang, Chunsheng Li, Chuang Pan, Yueqi Wang, Huan Xiang, Gang Yu, Yongqiang Zhao
Marine bioactive substances exhibit structural diversity and function-specific properties, attracting considerable interest in their potential applications in targeted nutritional delivery to the gut and microbiota regulation. These bioactive components, sourced from seaweed, marine crustaceans, and microorganisms, including polysaccharides, polyphenols, and lipids, demonstrate exceptional biocompatibility and specific recognition capabilities. They serve as an optimal carrier matrix and functional core for developing an efficient, precision-targeted intestinal nutrition delivery system. Research findings demonstrate that optimization via innovative delivery technologies, including nanoencapsulation and polymer microsphere encapsulation, enables marine bioactive substances to navigate various physiological barriers in the gastrointestinal tract effectively. This facilitates targeted, sustained release of nutritional components and enhances bioavailability. Simultaneously, these substances may relieve dysbiosis by modulating the composition of the gut microbiota and the quantity and activity of specific metabolic products, thereby reinforcing intestinal barrier integrity. This narrative review systematically examines the sources and functional attributes of marine bioactive compounds, emphasizing their application strategies in developing targeted delivery systems for the gut and their regulatory effects on gut microbiota. It concludes by delineating future research directions in this field, particularly in optimizing carrier functionalities and clarifying action mechanisms.
{"title":"Marine Bioactive Substances in Precision Nutrient Delivery to the Gut and Advances in Microbiome Regulation: A Narrative Review.","authors":"Xue Zhao, Shan Huang, Ya Wei, Di Wang, Chunsheng Li, Chuang Pan, Yueqi Wang, Huan Xiang, Gang Yu, Yongqiang Zhao","doi":"10.3390/foods15030545","DOIUrl":"10.3390/foods15030545","url":null,"abstract":"<p><p>Marine bioactive substances exhibit structural diversity and function-specific properties, attracting considerable interest in their potential applications in targeted nutritional delivery to the gut and microbiota regulation. These bioactive components, sourced from seaweed, marine crustaceans, and microorganisms, including polysaccharides, polyphenols, and lipids, demonstrate exceptional biocompatibility and specific recognition capabilities. They serve as an optimal carrier matrix and functional core for developing an efficient, precision-targeted intestinal nutrition delivery system. Research findings demonstrate that optimization via innovative delivery technologies, including nanoencapsulation and polymer microsphere encapsulation, enables marine bioactive substances to navigate various physiological barriers in the gastrointestinal tract effectively. This facilitates targeted, sustained release of nutritional components and enhances bioavailability. Simultaneously, these substances may relieve dysbiosis by modulating the composition of the gut microbiota and the quantity and activity of specific metabolic products, thereby reinforcing intestinal barrier integrity. This narrative review systematically examines the sources and functional attributes of marine bioactive compounds, emphasizing their application strategies in developing targeted delivery systems for the gut and their regulatory effects on gut microbiota. It concludes by delineating future research directions in this field, particularly in optimizing carrier functionalities and clarifying action mechanisms.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12896926/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mengqi Li, Junchao Wang, Yutong She, Yuqing Ji, Dan Wu, Yinli Li, Yi Zheng
Walnut peptide Lys-Gly-His-Leu-Phe-Pro-Asn (KG-7) is a food-derived bioactive peptide with a high antioxidant capacity. We systematically evaluated the ameliorative effects of KG-7 on scopolamine-induced memory deficits in mice and its intestinal absorption mechanisms through integrating motion behavior analysis, molecular biochemistry research, and fluorescence imaging technology. Morris water maze tests revealed that KG-7 significantly improved the behavioral performance of these mice. Further mechanistic investigations demonstrated that KG-7 restored cholinergic function by reducing acetylcholinesterase activity and increasing acetylcholine levels. Hematoxylin-eosin staining and hippocampal immunohistochemistry confirmed that KG-7 alleviated neuronal damage by downregulating Hes1 overexpression, clarifying its behavioral improvement mechanism. In vitro fluorescence imaging showed that KG-7 reached peak accumulation in brain tissue 8 h post-administration, confirming its brain delivery. To elucidate the absorption mechanism, immunohistochemistry and immunofluorescence revealed that KG-7 markedly reduced the expression of efflux transporter P-gp in the small intestine, thereby diminishing efflux activity, while weakened tight junction (Occludin, ZO-1) fluorescence indicated activation of the paracellular pathway. Western blot analysis confirmed that KG-7 enhanced paracellular absorption efficiency and reduced intestinal efflux by downregulating ZO-1, Occludin, and efflux transporters (P-gp, BCRP, and LRP1) alongside upregulating Claudin-2 expression. These findings provide a foundation for exploring walnut peptides that enhance memory and optimize absorption.
{"title":"Walnut Peptide KG-7 Alleviates Scopolamine-Induced Memory Deficits and Enhances Paracellular Transport via Tight Junction Modulation in a Mouse Model.","authors":"Mengqi Li, Junchao Wang, Yutong She, Yuqing Ji, Dan Wu, Yinli Li, Yi Zheng","doi":"10.3390/foods15030548","DOIUrl":"10.3390/foods15030548","url":null,"abstract":"<p><p>Walnut peptide Lys-Gly-His-Leu-Phe-Pro-Asn (KG-7) is a food-derived bioactive peptide with a high antioxidant capacity. We systematically evaluated the ameliorative effects of KG-7 on scopolamine-induced memory deficits in mice and its intestinal absorption mechanisms through integrating motion behavior analysis, molecular biochemistry research, and fluorescence imaging technology. Morris water maze tests revealed that KG-7 significantly improved the behavioral performance of these mice. Further mechanistic investigations demonstrated that KG-7 restored cholinergic function by reducing acetylcholinesterase activity and increasing acetylcholine levels. Hematoxylin-eosin staining and hippocampal immunohistochemistry confirmed that KG-7 alleviated neuronal damage by downregulating Hes1 overexpression, clarifying its behavioral improvement mechanism. In vitro fluorescence imaging showed that KG-7 reached peak accumulation in brain tissue 8 h post-administration, confirming its brain delivery. To elucidate the absorption mechanism, immunohistochemistry and immunofluorescence revealed that KG-7 markedly reduced the expression of efflux transporter P-gp in the small intestine, thereby diminishing efflux activity, while weakened tight junction (Occludin, ZO-1) fluorescence indicated activation of the paracellular pathway. Western blot analysis confirmed that KG-7 enhanced paracellular absorption efficiency and reduced intestinal efflux by downregulating ZO-1, Occludin, and efflux transporters (P-gp, BCRP, and LRP1) alongside upregulating Claudin-2 expression. These findings provide a foundation for exploring walnut peptides that enhance memory and optimize absorption.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12896903/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This narrative historical review assesses the relationship between personality traits and the preference for spicy foods. While genetic, cultural, and personality factors have all been shown to influence taste preferences, the evidence that has been published to date suggests that personality plays a greater role in the liking and consumption of spicy food than for those basic tastes linked to the essential elements of a healthy diet. Archaeological and historical data illustrate the global dissemination and cultural integration of Capsicum into the human diet. Meanwhile, physiological and psychophysical research highlight that the pungent quality of capsaicin, together with the gustatory and olfactory cues associated with the flavour of chilli, affects hedonic evaluation, with repeated exposure often increasing acceptance through a process of desensitisation. Developmental factors, such as prenatal taste/flavour transmission and benign risk learning during childhood, underpin adult preferences. Cross-cultural studies reveal that the tolerance for pungency varies by country/culture and is also markedly shaped by personality traits. Recent social media trends have also increased some people's exposure to very spicy foods, linked to their sensation-seeking tendencies. As such, those theories that focus solely on biological sensitivity and cultural exposure likely fail to capture personality-driven factors like sensation seeking and reward sensitivity that drive the liking for spicy foods.
{"title":"Spicy Personality: On the Relationship Between Personality Traits and the Preference for Spicy Foods.","authors":"Ceyhun Uçuk, Charles Spence","doi":"10.3390/foods15030559","DOIUrl":"10.3390/foods15030559","url":null,"abstract":"<p><p>This narrative historical review assesses the relationship between personality traits and the preference for spicy foods. While genetic, cultural, and personality factors have all been shown to influence taste preferences, the evidence that has been published to date suggests that personality plays a greater role in the liking and consumption of spicy food than for those basic tastes linked to the essential elements of a healthy diet. Archaeological and historical data illustrate the global dissemination and cultural integration of <i>Capsicum</i> into the human diet. Meanwhile, physiological and psychophysical research highlight that the pungent quality of capsaicin, together with the gustatory and olfactory cues associated with the flavour of chilli, affects hedonic evaluation, with repeated exposure often increasing acceptance through a process of desensitisation. Developmental factors, such as prenatal taste/flavour transmission and benign risk learning during childhood, underpin adult preferences. Cross-cultural studies reveal that the tolerance for pungency varies by country/culture and is also markedly shaped by personality traits. Recent social media trends have also increased some people's exposure to very spicy foods, linked to their sensation-seeking tendencies. As such, those theories that focus solely on biological sensitivity and cultural exposure likely fail to capture personality-driven factors like sensation seeking and reward sensitivity that drive the liking for spicy foods.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12896852/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Half-smooth tongue sole has high nutritional value due to its delicious meat and high protein content. However, its high protein content makes it highly susceptible to spoilage caused by microbial action. This study utilized plasma-activated water to pretreat half-smooth tongue sole, which was then subjected to various packaging methods: CK (air packaging), VP (vacuum packaging), MAP1 (75% CO2/5% O2/20% N2), MAP2 (20% CO2/5% O2/75% N2), and MAP3 (75% CO2/10% O2/15% N2). The packaged samples were stored at -1 °C. Preservation efficacy was assessed by monitoring changes in microbial counts and physicochemical quality indicators throughout storage. The findings revealed a progressive increase in microbial counts, a deterioration in fish quality, and a darkening of color over extended storage periods. During superchilling storage, the increase in total volatile basic nitrogen (TVB-N) and K value was markedly reduced in the MAP1 group. Regarding protein stability, the MAP1 group exhibited a slower rise in carbonyl content as well as a slower reduction in total sulfhydryl content, further confirming its superior preservation effect. Moreover, this group demonstrated excellence in maintaining the secondary and tertiary structures of myofibrillar proteins, thereby minimizing the structural damage of fish during superchilling storage. In summary, based on observed microbial and protein changes, MAP1 (75% CO2/5% O2/20% N2) was the most effective in preserving quality and extending shelf life.
{"title":"Effect of Plasma-Activated Water Pretreatment Combined with High-CO<sub>2</sub> Modified Atmosphere Packaging on the Quality and Microbial Profile of Half-Smooth Tongue Sole (<i>Cynoglossus semilaevis</i>) During Superchilling Storage.","authors":"Xiang Qiu, Jun Mei, Jing Xie","doi":"10.3390/foods15030529","DOIUrl":"10.3390/foods15030529","url":null,"abstract":"<p><p>Half-smooth tongue sole has high nutritional value due to its delicious meat and high protein content. However, its high protein content makes it highly susceptible to spoilage caused by microbial action. This study utilized plasma-activated water to pretreat half-smooth tongue sole, which was then subjected to various packaging methods: CK (air packaging), VP (vacuum packaging), MAP1 (75% CO<sub>2</sub>/5% O<sub>2</sub>/20% N<sub>2</sub>), MAP2 (20% CO<sub>2</sub>/5% O<sub>2</sub>/75% N<sub>2</sub>), and MAP3 (75% CO<sub>2</sub>/10% O<sub>2</sub>/15% N<sub>2</sub>). The packaged samples were stored at -1 °C. Preservation efficacy was assessed by monitoring changes in microbial counts and physicochemical quality indicators throughout storage. The findings revealed a progressive increase in microbial counts, a deterioration in fish quality, and a darkening of color over extended storage periods. During superchilling storage, the increase in total volatile basic nitrogen (TVB-N) and K value was markedly reduced in the MAP1 group. Regarding protein stability, the MAP1 group exhibited a slower rise in carbonyl content as well as a slower reduction in total sulfhydryl content, further confirming its superior preservation effect. Moreover, this group demonstrated excellence in maintaining the secondary and tertiary structures of myofibrillar proteins, thereby minimizing the structural damage of fish during superchilling storage. In summary, based on observed microbial and protein changes, MAP1 (75% CO<sub>2</sub>/5% O<sub>2</sub>/20% N<sub>2</sub>) was the most effective in preserving quality and extending shelf life.</p>","PeriodicalId":12386,"journal":{"name":"Foods","volume":"15 3","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12896729/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146178589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"农林科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}