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
目的旨在建立一种基于生物传感器联合超高效液相色谱/串联质谱(ultra-performance liquid chromatography with electrospray tandem mass spectrometry,UPLC-MS/MS)的中药苦味关键质量属性辨识方法。以白术内酯类成分为研究对象,通过...目的旨在建立一种基于生物传感器联合超高效液相色谱/串联质谱(ultra-performance liquid chromatography with electrospray tandem mass spectrometry,UPLC-MS/MS)的中药苦味关键质量属性辨识方法。以白术内酯类成分为研究对象,通过分子对接与生物传感技术揭示其与苦味受体的相互作用机制,实现苦味属性从传统经验判定到分子水平表征的跨越,为完善白术质量控制体系提供支撑。方法采用D101大孔吸附树脂结合紫外分光光度法,制备并筛选富含内酯类成分的白术组分;通过UPLC-MS/MS与分子对接技术,在分子水平解析白术组分与味觉受体的相互作用特征;采用生物传感器与UPLCMS/MS联用技术,实现白术组分苦味关键质量属性的精准辨识。结果成功制得白术不同极性组分11个,其中白术醇提物70%组分的总内酯含量最高,为后续性味研究的理想载体;分子对接实验显示白术组分与Ⅱ型味觉受体家族14号成员(taste receptor type 2 member 14,TAS2R14)的结合展现出明显优势,在分子层面揭示了白术组分具有强烈趋于苦味属性的作用特质;进一步构建苦味生物传感器,对白术组分的苦味属性进行表征,结果显示白术组分与TAS2R14的相互结合强度为49.0ng/L,属于强相互作用,表明以内酯类成分为主的白术组分具有显著的苦味属性,该结果与分子对接结果相互印证,增强了实验结论的可靠性;最后,联合UPLC-MS/MS技术,共辨识得到包括白术内酯Ⅱ在内的苦味关键质量属性13个,在物质基础层面表明白术组分与苦味受体TAS2R14的结合受关键质量属性驱动,为理解白术内酯类成分苦味特性提供直接证据。结论通过多技术融合的系统性研究,从分子相互作用到物质基础层面揭示了白术内酯类成分苦味属性的本质,所发现的苦味关键质量属性为建立基于苦味特征的白术质量控制方法奠定了理论基础,此外,提出的技术路线为中药苦味物质基础研究提供了新的方法学参考。展开更多
This study examines a common phenomenon that is greatly ignored by the clinical community for numerous reasons. Many people for a multitude of reasons experience taste alterations. The supertaster phenomenon is an alt...This study examines a common phenomenon that is greatly ignored by the clinical community for numerous reasons. Many people for a multitude of reasons experience taste alterations. The supertaster phenomenon is an alteration of taste that requires more investigation. In this study, a proband was examined for subjective reports of a taste alteration to determine its nature through a medical history examination and interview as well as any recollections of the taste disorder in her life. Through this examination, it was found that medical history examination and interview of the proband that many members of her nuclear family showed traits of the same taste disorder or in the case of one family member being a suspect for the taste alteration and one member not showing any signs because of genetic diversity as a half-sibling. Taste disorders are heritable, have multiple health and mental health consequences, influence life choices including mate choice, avoidance behaviors, social choices, alcohol use/abuse, smoking, food choices, and more. More awareness is needed in the research and clinical community into taste alterations as well as calls for future research from neuroscience, biomedical science, life science, and allied science community to investigate taste alterations.展开更多
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
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.
文摘目的旨在建立一种基于生物传感器联合超高效液相色谱/串联质谱(ultra-performance liquid chromatography with electrospray tandem mass spectrometry,UPLC-MS/MS)的中药苦味关键质量属性辨识方法。以白术内酯类成分为研究对象,通过分子对接与生物传感技术揭示其与苦味受体的相互作用机制,实现苦味属性从传统经验判定到分子水平表征的跨越,为完善白术质量控制体系提供支撑。方法采用D101大孔吸附树脂结合紫外分光光度法,制备并筛选富含内酯类成分的白术组分;通过UPLC-MS/MS与分子对接技术,在分子水平解析白术组分与味觉受体的相互作用特征;采用生物传感器与UPLCMS/MS联用技术,实现白术组分苦味关键质量属性的精准辨识。结果成功制得白术不同极性组分11个,其中白术醇提物70%组分的总内酯含量最高,为后续性味研究的理想载体;分子对接实验显示白术组分与Ⅱ型味觉受体家族14号成员(taste receptor type 2 member 14,TAS2R14)的结合展现出明显优势,在分子层面揭示了白术组分具有强烈趋于苦味属性的作用特质;进一步构建苦味生物传感器,对白术组分的苦味属性进行表征,结果显示白术组分与TAS2R14的相互结合强度为49.0ng/L,属于强相互作用,表明以内酯类成分为主的白术组分具有显著的苦味属性,该结果与分子对接结果相互印证,增强了实验结论的可靠性;最后,联合UPLC-MS/MS技术,共辨识得到包括白术内酯Ⅱ在内的苦味关键质量属性13个,在物质基础层面表明白术组分与苦味受体TAS2R14的结合受关键质量属性驱动,为理解白术内酯类成分苦味特性提供直接证据。结论通过多技术融合的系统性研究,从分子相互作用到物质基础层面揭示了白术内酯类成分苦味属性的本质,所发现的苦味关键质量属性为建立基于苦味特征的白术质量控制方法奠定了理论基础,此外,提出的技术路线为中药苦味物质基础研究提供了新的方法学参考。
文摘This study examines a common phenomenon that is greatly ignored by the clinical community for numerous reasons. Many people for a multitude of reasons experience taste alterations. The supertaster phenomenon is an alteration of taste that requires more investigation. In this study, a proband was examined for subjective reports of a taste alteration to determine its nature through a medical history examination and interview as well as any recollections of the taste disorder in her life. Through this examination, it was found that medical history examination and interview of the proband that many members of her nuclear family showed traits of the same taste disorder or in the case of one family member being a suspect for the taste alteration and one member not showing any signs because of genetic diversity as a half-sibling. Taste disorders are heritable, have multiple health and mental health consequences, influence life choices including mate choice, avoidance behaviors, social choices, alcohol use/abuse, smoking, food choices, and more. More awareness is needed in the research and clinical community into taste alterations as well as calls for future research from neuroscience, biomedical science, life science, and allied science community to investigate taste alterations.
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.
