Abstract：
The ability of spices (bay leaf, star anise, and red pepper) and their characteristic phenolic compounds (quercetin, kaempferol, and capsaicin) to inhibit Heterocyclic aromatic amines (HAAs) in roasted beef patties were compared. Density functional theory (DFT) was used to reveal phenolic compounds interacting with HAAs-related intermediates and free radicals to explore possible inhibitory mechanisms for HAAs. 3 % red chili and 0.03 % capsaicin reduced the total HAAs content by 57.09 % and 68.79 %, respectively. DFT demonstrated that this was due to the stronger interaction between capsaicin and the β-carboline HAAs intermediate (Ebind = -32.95 kcal/mol). The interaction between quercetin and phenylacetaldehyde was found to be the strongest (Ebind = -17.47 kcal/mol). Additionally, DFT indicated that capsaicin reduced the carbonyl content by transferring hydrogen atoms (HAT) to eliminate HO·, HOO·, and carbon-centered alkyl radicals. This study provided a reference for the development of DFT in the control of HAAs.
摘要：
香料的能力(月桂叶，八角,和红辣椒）及其特征酚类化合物（槲皮素，山奈酚,和辣椒素）对烤牛肉肉饼中杂环芳香胺（HAAs）的抑制作用进行了比较。密度泛函理论（DFT）用于揭示酚类化合物与HAAs相关中间体和自由基的相互作用，以探索HAAs的可能抑制机制。3％的红辣椒和0.03％的辣椒素使总HAAs含量降低了57.09％和68.79％，分别。DFT证明这是由于辣椒素和β-咔啉HAAs中间体之间更强的相互作用（Ebind=-32.95kcal/mol）。发现槲皮素与苯乙醛之间的相互作用最强（Ebind=-17.47kcal/mol）。此外,DFT表明辣椒素通过转移氢原子（HAT）消除HO·来降低羰基含量，HOO·,和以碳为中心的烷基。该研究为DFT在HAAs控制中的发展提供了参考。
