The natural flavonoids with bioactivity as secondary plant metabolites are mostly found in fruits, vegetables, tea and herbs, the distribution and bioavailability of which in vivo depends on the interaction and successive binding with carrier proteins in the systemic circulation. In this paper, the binding behavior of bioactive 7-methoxyflavone (7-MF) with human serum albumin (HSA) was studied with the aid of the combination of multi-spectroscopic methods, molecular docking and molecular dynamic simulation.

The results of multi-spectroscopic experiments revealed that 7-MF interacted with HSA predominantly via fluorescence static quenching and the microenvironment around the fluorophore Trp residues in HSA became more hydrophilicity with the binding of 7-MF.

Thermodynamic analysis demonstrated that hydrogen bonds and van der Waals forces played a dominant role in stabilizing the HSA-7-MF complex. Moreover, the docking experiment and molecular dynamic simulation further confirmed that 7-MF could enter the active cavity of HSA and caused more stable conformation and change of secondary structure of HSA through forming hydrogen bond. The exploration of the mechanism of 7-MF binding to HSA lights a new avenue to understand the stability, transport and distribution of 7-MF and 7-MF may hold great potential to be extended as a promising alternative of dietary supplements or pharmaceutical agents.

作为植物次生代谢产物具有生物活性的天然黄酮类化合物主要存在于水果、蔬菜、茶叶和草药中，其在体内的分布和生物利用度取决于在体循环中与载体蛋白的相互作用和连续结合。本文采用多光谱方法、分子对接和分子动力学模拟相结合的方法，研究了具有生物活性的7-甲氧基黄酮（7-MF）与人血清白蛋白（HSA）的结合行为。

多光谱实验结果表明，7-MF 主要通过荧光静态猝灭与 HSA 相互作用，并且 HSA 中荧光团 Trp 残基周围的微环境随着 7-MF 的结合而变得更加亲水。

热力学分析表明，氢键和范德华力在稳定 HSA-7-MF 复合物方面起着主导作用。此外，对接实验和分子动力学模拟进一步证实7-MF可以进入HSA的活性空腔，通过形成氢键引起HSA二级结构更稳定的构象和变化。探索 7-MF 与 HSA 结合的机制为了解 7-MF 和 7-MF 的稳定性、运输和分布开辟了一条新途径，可能具有作为膳食补充剂或药物制剂的有前途替代品的巨大潜力。