化学多元化和食品化学品的多样性
Juan F Avellaneda-Tamayo1, Ana L Chávez-Hernández1, Diana L Prado-Romero1
1DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
Journal of chemical information and modeling
|February 15, 2024
概括
食品成分,包括添加剂,具有独特的化学特性和结构,通常具有很大的分子量和复杂的,非极性组成. 分析显示,它们覆盖的化学空间比天然产品或药物更广.
科学领域:
- 食品化学 食品化学
- 化学信息学是一种化学信息学.
- 营养科学 营养科学
背景情况:
- 食品化学品对营养,健康和经济至关重要,越来越多的食品化学品可在公共数据库中获得.
- 化学信息学方法对于表征广泛的食品化学化合物至关重要.
- 现有研究已经探索了多达26,500种化合物的食品化学库.
研究的目的:
- 分析食品成分和添加剂的化学含量,多样性和化学空间覆盖.
- 将食品成分的结构和物理化学特性与天然产品和药物进行比较.
- 研究食品成分的结构特征,特别是脂质等宏观营养素.
主要方法:
- 利用化学信息学方法分析了超过7万种食品成分的公共数据库,包括奥米克预测的化合物.
- 有特征的物理化学性质,结构描述,分子量和结构复杂性 (sp3碳的分数).
- 在食品成分中的脂质上进行了最大常见基底结构分析.
主要成果:
- 与天然产品相比,食品成分表现出明显的物理化学特性和宪法描述符,尽管结构相似.
- 食品成分通常具有更高的分子量,更无极的结构,和和的碳化合物.
- 结构显示较低的支架和指纹多样性,但更高的复杂性 (sp3碳分数),与脂质含量相关.
结论:
- 食品成分具有独特的结构特征,包括高复杂性和脂质优势,使其与天然产品区别开来.
- 食品化学品的化学空间比天然产品和FDA批准的药物更广.
- 化学信息学分析为食品成分的化学多样性和特性提供了宝贵的见解.
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