Abstract: Protein is an important nutrient in the food system, and active ingredients (such as polyphenols, flavonoids, and terpenes) have a variety of physiological effects because of their unique chemical structure, such as antioxidation, antitumor, and prevention of chronic diseases. They form complexes through covalent or noncovalent interactions, thus changing their functional structure, nutritional properties, and bioavailability. In this review, the application of multispectral methods, including UV-vis absorption spectrometry, fluorescence spectrometry, Fourier transform infrared spectroscopy, circular dichroism, and molecular simulation techniques - molecular docking and molecular dynamics simulation in the study of protein-active ingredient interaction are reviewed. The principles, features, and examples of these techniques in the study of the interaction between protein and active ingredients are briefly described. The application of molecular simulation technology in the delivery of active ingredients, regulation of food flavor, and monitoring of food quality based on protein and active ingredient systems is emphasized. To provide scientific reference for further study of the interaction between protein and active ingredients.

Key words: protein, active ingredients, spectral technique, molecular simulation technology, interaction mechanism

摘要： 蛋白质是食品体系中重要的营养素，而活性成分（如多酚、黄酮、萜类）因其独特的化学结构而具有抗氧化、抗肿瘤以及预防慢性疾病等多种生理功效。二者通过共价或非共价相互作用形成复合物，从而改变了它们的功能结构、营养特性与生物利用度等。本文综述了多光谱法包括紫外-可见吸收光谱法、荧光光谱法、傅里叶变换红外光谱法和圆二色谱法等以及分子模拟技术－分子对接和分子动力学模拟在蛋白质与活性成分互作研究中的应用现状；简述了这些技术在研究蛋白质与活性成分相互作用中的原理、特点和实例；并重点对分子模拟技术在基于蛋白质与活性成分体系递送活性物质、调控食品风味和监控食品质量等方面的应用进行了阐述，以期为蛋白质与活性成分相互作用的进一步深入研究提供科学参考。

关键词: 蛋白质, 活性成分, 光谱方法, 分子模拟技术, 互作机制