by: Pierre-Alexandre Ho, Track «In Silico Drug Design», Strasbourg-Milan-Paris, 2023
The aim of chemoinformatics is to use chemical information to predict the compounds behavior. Largely used in pharmaceutical research, its scope extends to other domains including the food industry. For example, flavor ingredients, which are used for many applications (e.g. enhancing taste), can sometimes be toxic, while others have a health benefits. Naturally, the question of the prediction of the properties of these molecules can be asked. The purpose of this blog article is to provide examples of chemoinformatic applications in food industry.
In food materials, there is a category called “GRAS” (Generally Recognized As Safe) for compounds with no risks for humans. Many tests are performed to obtain this qualification but the literature suggests to replace / combine some of them with QSAR (Quantitative Structure Activity Relationship) technics to infer biological activities based on the chemical structure of a molecule. Alternatively, the biological profile of flavor compounds can be assessed by the comparison between GRAS flavors, natural and drug datasets (1). Chemical space analysis have been used in the aim identifying, for instance, similarities between GRAS flavors and approved antidepressant drugs.
The biomolecular basis of flavor perception are also explored using molecular dynamics simulation. For example, this method was performed to analyze the interaction between peptides and taste receptors enabling the discovery of new flavor compounds. It was used also to explore the behavior of flavor compounds in interaction with plastic packaging and in the strong alcoholic environment of spirit beverage such as Scotch whiskey (2).
Currently, artificial intelligence is used to characterize and identify flavor compounds. These techniques are coupled to high resolution analytical chemistry techniques. The aim is to supplement, to de-risk and to make more objective the work of human panelist in odor identification (3). Such tools are being developed for the flavor engineering industry to design new flavors (4).
In a nutshell, chemoinformatics has emerged as a versatile toolkit (Figure 1) for characterizing, identifying and predicting future flavor compounds.
Figure 1: Chemoinformatics use for flavors compounds discovery (4).
References
1. Medina-Franco JL, Martínez-Mayorga K, Peppard TL, Del Rio A. Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products. Taylor P, editor. PLoS ONE. 2012;7(11):e50798. https://doi.org/10.1371/journal.pone.0050798
2. Shuttleworth EE, Apóstolo RFG, Camp PJ, Conner JM, Harrison B, Jack F, et al. Molecular dynamics simulations of flavour molecules in Scotch whisky. J Mol Liq. 2023, 383:122152. https://doi.org/10.1016/j.molliq.2023.122152
3. Shang L, Liu C, Tang F, Chen B, Liu L, Hayashi K. Artificial intelligence-based gas chromatography-olfactometry for sensory evaluation of key compounds in food ingredients. 2022 Apr 22 [cited 2023 Oct 23]; Available from: http://biorxiv.org/lookup/doi/10.1101/2022.04.20.488977
4. Kou X, Shi P, Gao C, Ma P, Xing H, Ke Q, et al. Data-Driven Elucidation of Flavor Chemistry. J Agric Food Chem. 2023;71(18):6789–6802. https://doi.org/10.1021/acs.jafc.3c00909