Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review,Molecular Diversity

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Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
Molecular Diversity ( IF 3.9 ) Pub Date : 2021-07-14 , DOI: 10.1007/s11030-021-10277-5
Laureano E Carpio ₁ , Yolanda Sanz ₂ , Rafael Gozalbes ₁ , Stephen J Barigye _{1,

3}

Affiliation

Scientific and consumer interest in healthy foods (also known as functional foods), nutraceuticals and cosmeceuticals has increased in the recent years, leading to an increased presence of these products in the market. However, the regulations across different countries that define the type of claims that may be made, and the degree of evidence required to support these claims, are rather inconsistent. Moreover, there is also controversy on the effectiveness and biological mode of action of many of these products, which should undergo an exhaustive approval process to guarantee the consumer rights. Computational approaches constitute invaluable tools to facilitate the discovery of bioactive molecules and provide biological plausibility on the mode of action of these products. Indeed, methodologies like QSAR, docking or molecular dynamics have been used in drug discovery protocols for decades and can now aid in the discovery of bioactive food components. Thanks to these approaches, it is possible to search for new functions in food constituents, which may be part of our daily diet, and help to prevent disorders like diabetes, hypercholesterolemia or obesity. In the present manuscript, computational studies applied to this field are reviewed to illustrate the potential of these approaches to guide the first screening steps and the mechanistic studies of nutraceutical, cosmeceutical and functional foods.

Graphical Abstract

中文翻译：

发现健康食品、营养品和药妆品生物功能的计算策略：综述

近年来，科学和消费者对健康食品（也称为功能性食品）、营养保健品和药妆品的兴趣有所增加，导致这些产品在市场上的占有率增加。但是，不同国家/地区定义可能提出的索赔类型以及支持这些索赔所需的证据程度的法规相当不一致。此外，其中许多产品的有效性和生物作用方式也存在争议，应经过详尽的审批程序以保障消费者权益。计算方法构成了促进发现生物活性分子并为这些产品的作用方式提供生物学合理性的宝贵工具。事实上，像 QSAR 这样的方法，对接或分子动力学已在药物发现协议中使用了数十年，现在可以帮助发现生物活性食品成分。由于这些方法，有可能在食物成分中寻找新功能，这可能是我们日常饮食的一部分，并有助于预防糖尿病、高胆固醇血症或肥胖等疾病。在本手稿中，回顾了应用于该领域的计算研究，以说明这些方法在指导第一个筛选步骤和营养保健品、药妆品和功能性食品的机理研究方面的潜力。并有助于预防糖尿病、高胆固醇血症或肥胖等疾病。在本手稿中，回顾了应用于该领域的计算研究，以说明这些方法在指导第一个筛选步骤和营养保健品、药妆品和功能性食品的机理研究方面的潜力。并有助于预防糖尿病、高胆固醇血症或肥胖等疾病。在本手稿中，回顾了应用于该领域的计算研究，以说明这些方法在指导第一个筛选步骤和营养保健品、药妆品和功能性食品的机理研究方面的潜力。

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更新日期：2021-07-14

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