The development of functional food ingredients requires a balanced consideration of biological efficacy and sensory acceptance.In this context,an integrative approach was applied to evaluate the biological and sensory...The development of functional food ingredients requires a balanced consideration of biological efficacy and sensory acceptance.In this context,an integrative approach was applied to evaluate the biological and sensory potential of bioactive compounds from Panax ginseng by combining quantum chemical calculations with mo-lecular modeling of taste perception.Using density functional theory(DFT,B3LYP-D4/def2-TZVP),key ther-modynamic and electronic parameters governing antioxidant activity were determined for primary polyphenols,flavonoids,and ginsenosides,including O-H bond dissociation energies,Highest Occupied Molecular Orbital(HOMO)-Lowest Unoccupied Molecular Orbital(LUMO)energy gaps,acid-base properties,and standard redox potentials.In parallel,molecular docking was performed to assess the interactions of the principal ginseng phytochemicals with the human bitter taste receptors,including Taste receptor,type 2(TAS2R)members 14,38,and 46(TAS2R14,TAS2R38,and TAS2R46),enabling the prediction of their contributions to bitterness perception.The computational results were evaluated in conjunction with experimental data on antioxidant activity obtained using the DPPH(2,2-diphenyl-1-picrylhydrazyl)and Folin-Ciocalteu assays,as well as with the protective effects observed in a Streptococcus thermophilus oxidative stress model.The analysis demonstrates that polyphenolic compounds such as rutin,quercetin,and chlorogenic acid exhibit high antioxidant potential and a pronounced affinity for bitter taste receptors.Overall,the study highlights the value of in silico strategies for the rational design of ginseng-based functional foods that maximize health benefits while maintaining acceptable organoleptic properties.展开更多
The umami taste,often described as the fifth basic taste,plays a pivotal role in the culinary world,significantly contributing to the overall flavor profile and consumer satisfaction of food products.Precise predictio...The umami taste,often described as the fifth basic taste,plays a pivotal role in the culinary world,significantly contributing to the overall flavor profile and consumer satisfaction of food products.Precise prediction and enhancement of umami taste intensity using the identification of umami peptides can lead to groundbreaking advancements in the food industry.This study presents a novel approach to combine machine learning and molecular docking techniques.The machine learning algorithm is based on a cascade algorithm combining CatBoost and BERT models to predict the umami taste intensity of peptides accurately.Our research reveals that combinations of specific amino acids,such as aspartic acid with alanine or glycine and lysine with glycine or histidine,have been identified to enhance the umami taste in foods.The model is available as a user-friendly web server at https://taste.infochemistry.ru.This study contributes to the scientific understanding of taste perception and provides a valuable tool for the food industry to innovate and improve product quality by optimizing umami taste profiles.展开更多
Bitterness remains a significant sensory barrier in the formulation of nutraceutical and functional food products,particularly those enriched with polyphenols and other bioactive compounds.In this study,we applied an ...Bitterness remains a significant sensory barrier in the formulation of nutraceutical and functional food products,particularly those enriched with polyphenols and other bioactive compounds.In this study,we applied an integrative in silico approach combining molecular docking and quantum-chemical calculations(GFN-FF)to evaluate the binding affinities of 16 natural bitter compounds to three human bitter taste receptors:TAS2R14,TAS2R38,and TAS2R46.Structural models were based onсryogenic electron microscopy(cryo-EM)data and AlphaFold predictions.Binding sites were identified using DoGSite3,and ligand-receptor interactions were analyzed in terms of binding energy,interaction type,and spatial complementarity.Our results showed that compounds such as chlorogenic acid,ellagic acid,and kaempferol exhibit strong predicted affinity for TAS2R14 and TAS2R46.At the same time,TAS2R38 showed a more selective,spatially limited binding pocket.Quantum chemical calculations confirmed the docking results and provided refined energy profiles for ligand binding to local receptor fragments.The data obtained demonstrate the importance of molecular geometry in receptor binding.The data obtained highlight the importance of molecular geometry in receptor binding and indicate that understanding how bitter compounds interact with taste receptors can guide the rational selection of compounds that mask bitterness.These data enable the rational development of formulations,including those containing nutraceuticals,with improved consumer acceptability.展开更多
The development of the food industry is an integral part of the development of our world.In recent years,there has been a growing interest in food as drugs.Basidiomycetes grown in submerged culture have the potential ...The development of the food industry is an integral part of the development of our world.In recent years,there has been a growing interest in food as drugs.Basidiomycetes grown in submerged culture have the potential to be used as food supplements for a healthy diet.This study investigated the ergosterol content of Ganoderma lucidum obtained in submerged culture and dried using different techniques to identify the prospects for food additive applications.Specifically,the ergosterol content was higher in samples dried by freezing or oven-dried at low temperatures than in air or oven-dried at high temperatures.In addition,the study performed chemoinformatic calculations to determine the binding energy of ergosterol and cholesterol to the NPC1 receptor,which is a cholesterol transporter in humans.The results showed that ergosterol had a better binding energy(-9.2 kcal/mol)than cholesterol(-8.4 kcal/mol).This suggests that basidiomycete may have potential as a food additive or drug due to its ability to bind more efficiently to the NPC1 receptor.This research emphasizes the importance of developing technology to produce food additives from natural components,considering their biological value.Therefore,the research indicates that Ganoderma lucidum may be a dietary supplement to lower human cholesterol levels.展开更多
The research was carried out within the state assignment of the Ministry of Science and Higher Education of the Russian Federation(project NO 075-15-2024-483).
The research was carried out within the state assignment of the Ministry of Science and Higher Education of the Russian Federation(project NO 075-15-2024-483).
基金carried out within the state assignment of the Ministry of Science and Higher Education of the Russian Federation(project N°075-15-2024-483).
文摘The development of functional food ingredients requires a balanced consideration of biological efficacy and sensory acceptance.In this context,an integrative approach was applied to evaluate the biological and sensory potential of bioactive compounds from Panax ginseng by combining quantum chemical calculations with mo-lecular modeling of taste perception.Using density functional theory(DFT,B3LYP-D4/def2-TZVP),key ther-modynamic and electronic parameters governing antioxidant activity were determined for primary polyphenols,flavonoids,and ginsenosides,including O-H bond dissociation energies,Highest Occupied Molecular Orbital(HOMO)-Lowest Unoccupied Molecular Orbital(LUMO)energy gaps,acid-base properties,and standard redox potentials.In parallel,molecular docking was performed to assess the interactions of the principal ginseng phytochemicals with the human bitter taste receptors,including Taste receptor,type 2(TAS2R)members 14,38,and 46(TAS2R14,TAS2R38,and TAS2R46),enabling the prediction of their contributions to bitterness perception.The computational results were evaluated in conjunction with experimental data on antioxidant activity obtained using the DPPH(2,2-diphenyl-1-picrylhydrazyl)and Folin-Ciocalteu assays,as well as with the protective effects observed in a Streptococcus thermophilus oxidative stress model.The analysis demonstrates that polyphenolic compounds such as rutin,quercetin,and chlorogenic acid exhibit high antioxidant potential and a pronounced affinity for bitter taste receptors.Overall,the study highlights the value of in silico strategies for the rational design of ginseng-based functional foods that maximize health benefits while maintaining acceptable organoleptic properties.
基金the state assignment of Ministry of Science and Higher Education of the Russian Federation(project N◦075-15-2024-483)Blue Sky Research and Prioritet 2030 Programs are acknowledged for infrastructural supportfinancial support from the Government of the Russian Federation through the ITMO Fellowship and Professorship Program.
文摘The umami taste,often described as the fifth basic taste,plays a pivotal role in the culinary world,significantly contributing to the overall flavor profile and consumer satisfaction of food products.Precise prediction and enhancement of umami taste intensity using the identification of umami peptides can lead to groundbreaking advancements in the food industry.This study presents a novel approach to combine machine learning and molecular docking techniques.The machine learning algorithm is based on a cascade algorithm combining CatBoost and BERT models to predict the umami taste intensity of peptides accurately.Our research reveals that combinations of specific amino acids,such as aspartic acid with alanine or glycine and lysine with glycine or histidine,have been identified to enhance the umami taste in foods.The model is available as a user-friendly web server at https://taste.infochemistry.ru.This study contributes to the scientific understanding of taste perception and provides a valuable tool for the food industry to innovate and improve product quality by optimizing umami taste profiles.
基金the state assignment of the Ministry of Science and Higher Education of the Russian Federation(project N◦075-15-2024-483).
文摘Bitterness remains a significant sensory barrier in the formulation of nutraceutical and functional food products,particularly those enriched with polyphenols and other bioactive compounds.In this study,we applied an integrative in silico approach combining molecular docking and quantum-chemical calculations(GFN-FF)to evaluate the binding affinities of 16 natural bitter compounds to three human bitter taste receptors:TAS2R14,TAS2R38,and TAS2R46.Structural models were based onсryogenic electron microscopy(cryo-EM)data and AlphaFold predictions.Binding sites were identified using DoGSite3,and ligand-receptor interactions were analyzed in terms of binding energy,interaction type,and spatial complementarity.Our results showed that compounds such as chlorogenic acid,ellagic acid,and kaempferol exhibit strong predicted affinity for TAS2R14 and TAS2R46.At the same time,TAS2R38 showed a more selective,spatially limited binding pocket.Quantum chemical calculations confirmed the docking results and provided refined energy profiles for ligand binding to local receptor fragments.The data obtained demonstrate the importance of molecular geometry in receptor binding.The data obtained highlight the importance of molecular geometry in receptor binding and indicate that understanding how bitter compounds interact with taste receptors can guide the rational selection of compounds that mask bitterness.These data enable the rational development of formulations,including those containing nutraceuticals,with improved consumer acceptability.
基金the state assignment of Ministry of Science an d Higher Education of the Russian Federation(project N◦23-075-67362-1-0409-000196)an d in the framework of the state task in the field of scientific activitysubject number FSZE-2020-0007(0768-2020-0007)by Russian Science Foundation(agreement N◦23-16-00224).
文摘The development of the food industry is an integral part of the development of our world.In recent years,there has been a growing interest in food as drugs.Basidiomycetes grown in submerged culture have the potential to be used as food supplements for a healthy diet.This study investigated the ergosterol content of Ganoderma lucidum obtained in submerged culture and dried using different techniques to identify the prospects for food additive applications.Specifically,the ergosterol content was higher in samples dried by freezing or oven-dried at low temperatures than in air or oven-dried at high temperatures.In addition,the study performed chemoinformatic calculations to determine the binding energy of ergosterol and cholesterol to the NPC1 receptor,which is a cholesterol transporter in humans.The results showed that ergosterol had a better binding energy(-9.2 kcal/mol)than cholesterol(-8.4 kcal/mol).This suggests that basidiomycete may have potential as a food additive or drug due to its ability to bind more efficiently to the NPC1 receptor.This research emphasizes the importance of developing technology to produce food additives from natural components,considering their biological value.Therefore,the research indicates that Ganoderma lucidum may be a dietary supplement to lower human cholesterol levels.
文摘The research was carried out within the state assignment of the Ministry of Science and Higher Education of the Russian Federation(project NO 075-15-2024-483).
文摘The research was carried out within the state assignment of the Ministry of Science and Higher Education of the Russian Federation(project NO 075-15-2024-483).
