Molecular docking and transcriptomic analysis reveal the mechanism of myosin-derived peptides activating bitter receptor of hT2R1

IF 4.8 1区农林科学 Q1 FOOD SCIENCE & TECHNOLOGY

Food Bioscience Pub Date : 2024-09-07 DOI:10.1016/j.fbio.2024.105067

Xinge Wang , Aiyue Xiang , Daodong Pan , Qiang Xia , Yangying Sun , Ying Wang , Wei Wang , Jinxuan Cao , Changyu Zhou

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Abstract

To better understand the bitterness effect and molecule mechanism of myosin-derived peptides activating bitter receptors, the interaction between myosin-derived peptides of dry-cured ham and bitter receptors was investigated by molecular docking and molecular dynamics simulation; the signal transduction mechanism of myosin-derived peptides was explored by HEK-293T cells using calcium imaging and transcriptomics analysis. Lower CDOCKER energy was observed during the interaction between myosin-derived peptides and hT2R1 by molecular docking compared with hT2R4, hT2R5, hT2R8, hT2R14 and hT2R16. Hydrogen bonds and hydrophobic interaction were the most important interaction forces which stabilized the interaction of hT2R1 and myosin-derived peptides. Compared with LEKEKSELK and TEELEEAKK, the RMSF values and EC₅₀ values of HVLATLGEK were lower, indicating that hT2R1 was more sensitive to HVLATLGEK stimulation. Transcriptomics and KEGG analyses showed that 767 differentially expressed genes were found and mainly involved in cAMP signaling pathway, neuroactive ligand-receptor interaction, calcium signaling pathway and MAPK signaling pathway after stimulating of HVLATLGEK. Protein-protein interaction network further demonstrated that DDIT3, FOS, FOSB, MYC, EGR1 and CCN2 were the key genes to connect the six functional clusters including ligand-receptor interaction and signal transduction.

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分子对接和转录组分析揭示肌球蛋白衍生肽激活 hT2R1 苦味受体的机制

为了更好地理解肌球蛋白衍生肽激活苦味受体的苦味效应和分子机制，通过分子对接和分子动力学模拟研究了干腌火腿肌球蛋白衍生肽与苦味受体的相互作用；利用钙成像和转录组学分析，通过HEK-293T细胞探讨了肌球蛋白衍生肽的信号转导机制。与 hT2R4、hT2R5、hT2R8、hT2R14 和 hT2R16 相比，通过分子对接观察到肌球蛋白衍生肽与 hT2R1 的相互作用过程中 CDOCKER 能量较低。氢键和疏水作用是稳定 hT2R1 与肌球蛋白衍生肽相互作用的最重要作用力。与 LEKEKSELK 和 TEELEEAKK 相比，HVLATLGEK 的 RMSF 值和 EC50 值较低，表明 hT2R1 对 HVLATLGEK 的刺激更为敏感。转录组学和KEGG分析表明，HVLATLGEK刺激后发现了767个差异表达基因，主要涉及cAMP信号通路、神经活性配体-受体相互作用、钙信号通路和MAPK信号通路。蛋白质-蛋白质相互作用网络进一步表明，DDIT3、FOS、FOSB、MYC、EGR1 和 CCN2 是连接配体-受体相互作用和信号转导等六个功能簇的关键基因。

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来源期刊

Food Bioscience Biochemistry, Genetics and Molecular Biology-Biochemistry

CiteScore

6.40

自引率

5.80%

发文量

671

审稿时长

27 days

期刊介绍： Food Bioscience is a peer-reviewed journal that aims to provide a forum for recent developments in the field of bio-related food research. The journal focuses on both fundamental and applied research worldwide, with special attention to ethnic and cultural aspects of food bioresearch.