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分子对接模拟太子参环肽B与VEGFA、HMGB1相互作用的研究
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Abstract:
目的：采用计算机模拟分子对接技术研究太子参环肽B (Heterophyllin B, HPB)与血管内皮生长因子A (vascular endothelial growth factor A, VEGFA)、高迁移率族蛋白1 (high mobility group box 1 protein, HMGB1)的相互作用关系。方法：利用PyRx软件中的Autodock Vina模块研究太子参环肽B与蛋白质之间的相互作用，并利用PyMOL进行构像分析和绘图。结果：模拟分析确定HPB与VEGFA，HPB与HMGB1靶标相互作用的功能区域，HPB与VEGFA活性位点氨基酸Tyr38、Glu86有氢键作用；HPB与HMGB1活性位点的氨基酸无氢键作用，相互间主要作用力为范德华力。结论：本研究分析了HPB与靶蛋白的相互作用关系，为探索其药效作用机制奠定基础。
Objective: Computer simulation molecular docking technology was used to explore the relationships between Heterophyllin B with VEGFA, HMGB1. Method: the Autodock Vina module in PyRx software was used to study the interaction between Heterophyllin B and proteins and PyMOL was used to carry out its conformational analysis and plot. Result: The functional regions of interaction between HPB and VEGFA and HPB and HMGB1 targets were determined by simulation analysis. HPB had hydrogen bonding with amino acid Tyr38 Glu86 at the active site of VEGFA. There is no hydrogen bonding between HPB and HMGB1 active site amino acids, and the main interaction force is van der Waals force. Conclusion: This study analyzed the interactions between Heterophyllin B and its target proteins, which lay a theoretical basis for the exploration of the mechanisms of its effectiveness.
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