Volume 2,Issue 3
Fall 2025
分子对接探究阿魏酸护肤功效的分子机制
采用分子对接技术探究阿魏酸与皮肤关键靶点的相互作用模式，解析其美白、舒缓及抗皱功效的分子机制。从 PDB 数据库获取酪氨酸酶、NF-κB、PAR2、MMP-1和 MMP-2的三维结构，利用 AutoDockTools-1.5.6软件对阿魏酸进行分子对接，分析结合能及关键氨基酸相互作用。阿魏酸与酪氨酸酶、NF-κB、PAR2、MMP-2 的结合能分别为 - 4.10 kCal/mol、-3.81 kCal/mol、-3.10 kCal/mol、-4.09 kCal/mol，通过氢键、疏水作用及 π-π 相互作用结合于各靶点活性位点；与MMP-1无结合能力，结合能为 +9.40 kCal/mol。结论：阿魏酸可通过靶向调控酪氨酸酶、NF-κB、PAR2 及 MMP-2，发挥美白、抗炎及抗皱功效，为其在功能性护肤品中的应用提供结构生物学依据。
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