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Docking and virtual screening of ACE inhibitory dipeptides

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Abstract

Screening, isolation and in vitro or in vivo assays have been used for characterisation of bioactive peptides derived from food proteins. Bioinformatic computational methods as quantitative structure–activity relationship (QSAR) and computer-predicted (in silico) proteolysis have been complementary to experimentally work. Recent developments in molecular characterisation and bioinformatics have further made it possible to “dock” small molecules (i.e. ligands) towards proteins and “score” their potential binding. Thus, methods like docking and virtual screening are becoming widely used in drug development, but to our knowledge have found limited use in food science. Angiotensin converting enzyme (ACE) inhibitory dipeptides were therefore docked towards a protein target. A significant relationship was found between results from computational docking and experimental values for inhibition (n=58, R 2=0.28, p<0.001). Docking and virtual screening were found feasible to identify promising bioactive peptide structures and could provide molecular understanding but does not replace the need for experimental verification and analysis.

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Authors and Affiliations

  1. Dairy Technology, Department of Food Science, The Royal Veterinary and Agricultural University, Rolighedsvej 30, 1958, Frederiksberg C, Denmark

    Are Hugo Pripp

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  1. Are Hugo Pripp
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Correspondence to Are Hugo Pripp.

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Pripp, A.H. Docking and virtual screening of ACE inhibitory dipeptides. Eur Food Res Technol 225, 589–592 (2007). https://doi.org/10.1007/s00217-006-0450-6

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  • DOI: https://doi.org/10.1007/s00217-006-0450-6

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