The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T...The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T1R1/T1R3-Venus-flytrap domain(VFT)receptor.The binding site,conformational changes,and binding free energy between umami peptides and T1R1/T1R3-VFT were analyzed through molecular modeling,molecular docking,and molecular dynamics simulations.The receptor model constructed using AlphaFold2 has the best rationality.The molecular docking results showed that umami peptides primarily bound to T1R1-VFT through hydrogen bonding,with key binding residues such as Thr149,Arg151,and Asp108.The binding of umami peptides led to a more stable complex system,and the positively charged amino acids contributed positively to the overall binding free energy.This study provides theoretical support for the development of a better understanding of the interaction between umami substances and the umami receptor.展开更多
目的探讨血清细胞因子信号转导负调控因子-3(suppressor of cytokine signaling 3,SOCS-3)、肿瘤坏死因子-α(tumor necrosis factor-α,TNF-α)、白细胞介素-16(interleukin-16,IL-16)及T辅助细胞1/T辅助细胞2(Th1/Th2)与妊娠期高血压...目的探讨血清细胞因子信号转导负调控因子-3(suppressor of cytokine signaling 3,SOCS-3)、肿瘤坏死因子-α(tumor necrosis factor-α,TNF-α)、白细胞介素-16(interleukin-16,IL-16)及T辅助细胞1/T辅助细胞2(Th1/Th2)与妊娠期高血压疾病(HDCP)的关系。方法选取2014年1月-2016年6月本院妇产科收治的妊娠期高血压疾病患者182例,其中妊娠期高血压组51例,轻度子痫前期组69例,重度子痫前期组62例。另选择同期分娩健康孕妇65例作为对照组。采用ELISA法检测各组孕妇血清SOCS-3、TNF-α、IL-16及Th1/Th2水平,分析重度子痫前期患者不良妊娠结局与各指标的关系。采用Spearman相关分析各组HDCP患者血清SOCS-3水平与TNF-α、IL-16及Th1/Th2的相关性。结果与对照组比较,轻度子痫前期组和重度子痫前期组血清SOCS-3水平均明显降低(0.59±0.12 vs 0.14±0.03和0.08±0.01;P均<0.05)。各组TNF-α、IL-16及Th1/Th2水平均高于对照组,且重度子痫前期组较轻度子痫前期组升高更明显[TNF-α(ng/L):12.58±2.37 vs 34.75±6.42和61.53±9.26;IL-16(ng/L):108.47±35.24 vs 187.63±81.47和284.62±113.58;Th1/Th2:9.27±2.38 vs20.15±4.82和26.48±6.13;P均<0.05]。重度子痫前期患者中,SOCS-3低表达组胎儿宫内窘迫综合征、胎儿生长受限及新生儿窒息的发生率均显著高于高表达组(P均<0.05),TNF-α、IL-16、Th1/Th2高表达组早产及胎儿生长受限的发生率均显著高于低表达组(P均<0.05)。相关分析显示,妊娠期高血压患者血清SOCS-3水平与TNF-α、IL-16、Th1/Th2均呈负相关(r=-0.528,r=-0.506,r=-0.126;P均<0.05)。结论监测孕妇血清SOCS-3、TNF-α、IL-16及Th1/Th2对妊娠期高血压疾病尤其是重度子痫前期的早发现、早诊断、早治疗具有一定的临床指导意义。展开更多
基金funded by the National Natural Science Foundation of China(32001824,31972198)supported by the Startup Fund for Young Faculty at SJTU(Shanghai Jiao Tong University)High Level Innovation Team and Distinguished Scholar Project of Guangxi Universities and Colleges(2020[6]).
文摘The study of ligand-receptor interactions is of great significance in food flavor perception.In this study,a computer simulation method was used to investigate the mechanism of interaction between umami peptides and T1R1/T1R3-Venus-flytrap domain(VFT)receptor.The binding site,conformational changes,and binding free energy between umami peptides and T1R1/T1R3-VFT were analyzed through molecular modeling,molecular docking,and molecular dynamics simulations.The receptor model constructed using AlphaFold2 has the best rationality.The molecular docking results showed that umami peptides primarily bound to T1R1-VFT through hydrogen bonding,with key binding residues such as Thr149,Arg151,and Asp108.The binding of umami peptides led to a more stable complex system,and the positively charged amino acids contributed positively to the overall binding free energy.This study provides theoretical support for the development of a better understanding of the interaction between umami substances and the umami receptor.
文摘目的探讨血清细胞因子信号转导负调控因子-3(suppressor of cytokine signaling 3,SOCS-3)、肿瘤坏死因子-α(tumor necrosis factor-α,TNF-α)、白细胞介素-16(interleukin-16,IL-16)及T辅助细胞1/T辅助细胞2(Th1/Th2)与妊娠期高血压疾病(HDCP)的关系。方法选取2014年1月-2016年6月本院妇产科收治的妊娠期高血压疾病患者182例,其中妊娠期高血压组51例,轻度子痫前期组69例,重度子痫前期组62例。另选择同期分娩健康孕妇65例作为对照组。采用ELISA法检测各组孕妇血清SOCS-3、TNF-α、IL-16及Th1/Th2水平,分析重度子痫前期患者不良妊娠结局与各指标的关系。采用Spearman相关分析各组HDCP患者血清SOCS-3水平与TNF-α、IL-16及Th1/Th2的相关性。结果与对照组比较,轻度子痫前期组和重度子痫前期组血清SOCS-3水平均明显降低(0.59±0.12 vs 0.14±0.03和0.08±0.01;P均<0.05)。各组TNF-α、IL-16及Th1/Th2水平均高于对照组,且重度子痫前期组较轻度子痫前期组升高更明显[TNF-α(ng/L):12.58±2.37 vs 34.75±6.42和61.53±9.26;IL-16(ng/L):108.47±35.24 vs 187.63±81.47和284.62±113.58;Th1/Th2:9.27±2.38 vs20.15±4.82和26.48±6.13;P均<0.05]。重度子痫前期患者中,SOCS-3低表达组胎儿宫内窘迫综合征、胎儿生长受限及新生儿窒息的发生率均显著高于高表达组(P均<0.05),TNF-α、IL-16、Th1/Th2高表达组早产及胎儿生长受限的发生率均显著高于低表达组(P均<0.05)。相关分析显示,妊娠期高血压患者血清SOCS-3水平与TNF-α、IL-16、Th1/Th2均呈负相关(r=-0.528,r=-0.506,r=-0.126;P均<0.05)。结论监测孕妇血清SOCS-3、TNF-α、IL-16及Th1/Th2对妊娠期高血压疾病尤其是重度子痫前期的早发现、早诊断、早治疗具有一定的临床指导意义。
