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 structures, such as antioxidant, antitumor, and chronic disease-preventive effects. They form complexes through covalent or noncovalent interactions, thus changing their functional structure, nutritional properties, and bioavailability. In this review, we summarize the application of multispectral methods, including ultraviolet-visible (UV-vis) absorption, fluorescence, Fourier transform infrared (FTIR), circular dichroism (CD) spectra, and molecular simulation techniques (molecular docking and molecular dynamics simulation) in the study of protein-active ingredient interaction. The principles, features, and examples of these techniques in the study of the interaction between protein and active ingredients are briefly described. This review also focuses on the application of molecular simulation in delivering active ingredients, regulating food flavor, and monitoring food quality based on protein-active ingredient systems, hoping to provide scientific reference for further study of the interaction between protein and active ingredients.

Key words: protein; active ingredients; spectral techniques; molecular simulation; 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，从而改变其功能结构、营养特性与生物利用度等。本文综述多光谱法，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光谱法等，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相互作用研究中的应用现状；简述这些技术在蛋白质与活性成分相互作用研究中的原理、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；相互作用机制