Exploring the Molecular Space of Bitter Peptides via Sensory, Receptor, and Sequence Data.

Antonella Di Pizio, Maik Behrens, Corinna Dawid, Alexandra Steuer, Laura Sophie Eckrich, Silvia Schaefer, Verena Karolin Mittermeier-Kleßinger, Alexander Otterbach

Journal: Journal of agricultural and food chemistry 2025;73(31):19642-19651

PMID: 40701541

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Abstract

This study explores the chemical space of bitter peptides through a curated data set, named Bitter Peptide Space (BPS)-1000, which includes experimentally validated bitter and nonbitter peptides. The data set integrates sensory data, bitter taste thresholds (BTTs), and bitter taste receptor (TAS2R) activity when available. The inclusion of modified peptides further expands the data set's diversity. The HELM (Hierarchical Editing Language for Macromolecules) and BILN (Boehringer Ingelheim Line Notation) notations have been generated to provide a unique representation for both canonical and modified peptides. Through sequence-based and structure-based analyses, the study highlights the role of hydrophobicity, molecular size, and specific amino acid composition in the bitter and nonbitter sets in canonical and modified peptides, suggesting differences that could contribute to bitterness and enhancing the understanding of bitter peptide characteristics.

Address: TUM Graduate School, TUM School of Life Sciences, Technical University of Munich, Alte Akademie 8, Freising 85354, Germany.; Leibniz Institute for Food Systems Biology at the Technical University of Munich, Freising 85354, Germany.; Professorship for Functional Phytometabolomics, TUM School of Life Sciences, Technical University of Munich, Freising 85354, Germany.; Chair of Food Chemistry and Molecular Sensory Science, TUM School of Life Sciences, Technical University of Munich, Freising 85354, Germany.; Professorship for Functional Phytometabolomics, TUM School of Life Sciences, Technical University of Munich, Freising 85354, Germany.; Leibniz Institute for Food Systems Biology at the Technical University of Munich, Freising 85354, Germany.; Leibniz Institute for Food Systems Biology at the Technical University of Munich, Freising 85354, Germany.; Professorship for Chemoinformatics and Protein Modelling, TUM School of Life Sciences, Technical University of Munich, Freising 85354, Germany.

DOI: 10.1021/acs.jafc.5c01195

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MeSH Terms: Peptides, Taste, Humans, Receptors, G-Protein-Coupled, Amino Acid Sequence, Hydrophobic and Hydrophilic Interactions, Taste Receptors, Type 2