{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,17]],"date-time":"2026-01-17T11:29:36Z","timestamp":1768649376964,"version":"3.49.0"},"reference-count":57,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2019,3,8]],"date-time":"2019-03-08T00:00:00Z","timestamp":1552003200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Project financially supported by Minister of Science and Higher Education  in the range of the program entitled &quot;Regional Initiative of Excellence&quot; for the years 2019-2022, Project No. 010\/RID\/2018\/19, amount of funding 12,000,000 PLN and UNIVERSITY OF WA","award":["010\/RID\/2018\/19"],"award-info":[{"award-number":["010\/RID\/2018\/19"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Forward and backward stepwise regression (FR and BR, respectively) was applied for the structure\u2013bioactivity prediction of angiotensin converting enzyme (ACE)-inhibitory\/bitter-tasting dipeptides. The datasets used in this study consisted of 28 sequences and numerical variables reflecting dipeptides\u2019 physicochemical nature. The data were acquired from the BIOPEP-UWM, Biological Magnetic Resonance Databank, ProtScale, and AAindex databases. The calculations were computed using STATISTICA\u00ae13.1. FR\/BR models differed in R2 (0.91\/0.76, respectively). The impact of C-atC(\u2212) and N-Molw(+) on the dual function of dipeptides was observed. Positive (+) and negative (\u2212) correlations with log IC50 are presented in parens. Moreover, C-Bur(+), N-atH(+), and N-Pol(\u2212) were also found to be important in the FR model. The additional statistical significance of N-bul(\u2212), N-Bur(\u2212), and N-Hdr(+) was reported in the BR model. These attributes reflected the composition of the dipeptides. We report that the \u201cideal\u201d bitter ACE inhibitor should be composed of P, Y, F (C-end) and G, V, I, L (N-end). Functions: log Rcaf. = f (observed log IC50) and log Rcaf. = f (predicted log IC50) revealed no direct relationships between ACE inhibition and the bitterness of the dipeptides. It probably resulted from some structural discrepancies between the ACE inhibitory\/bitter peptides and\/or the measure of activity describing one of the two bioactivities. Our protocol can be applicable for the structure\u2013bioactivity prediction of other bioactivities peptides.<\/jats:p>","DOI":"10.3390\/molecules24050950","type":"journal-article","created":{"date-parts":[[2019,3,8]],"date-time":"2019-03-08T04:58:35Z","timestamp":1552021115000},"page":"950","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Structure\u2013Activity Prediction of ACE Inhibitory\/Bitter Dipeptides\u2014A Chemometric Approach Based on Stepwise Regression"],"prefix":"10.3390","volume":"24","author":[{"given":"Monika","family":"Hrynkiewicz","sequence":"first","affiliation":[{"name":"Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszy\u0144ski 1, 10-726 Olsztyn-Kortowo, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5068-0428","authenticated-orcid":false,"given":"Anna","family":"Iwaniak","sequence":"additional","affiliation":[{"name":"Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszy\u0144ski 1, 10-726 Olsztyn-Kortowo, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4312-6442","authenticated-orcid":false,"given":"Justyna","family":"Bucholska","sequence":"additional","affiliation":[{"name":"Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszy\u0144ski 1, 10-726 Olsztyn-Kortowo, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0481-1196","authenticated-orcid":false,"given":"Piotr","family":"Minkiewicz","sequence":"additional","affiliation":[{"name":"Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszy\u0144ski 1, 10-726 Olsztyn-Kortowo, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6084-1985","authenticated-orcid":false,"given":"Ma\u0142gorzata","family":"Darewicz","sequence":"additional","affiliation":[{"name":"Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszy\u0144ski 1, 10-726 Olsztyn-Kortowo, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2019,3,8]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Albenzio, M., Santillo, A., Caroprese, M., della Malva, A., and Marino, R. (2017). Bioactive peptides in animal food products. Foods, 6.","DOI":"10.3390\/foods6050035"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1016\/j.tifs.2017.07.011","article-title":"Revisiting the mechanism of ACE inhibitory peptides from food proteins","volume":"69","author":"Wu","year":"2017","journal-title":"Trends Food Sci. Food Technol."},{"key":"ref_3","first-page":"379234","article-title":"Angiotensin-I-converting enzyme inhibitor derived from cross-linked oyster protein","volume":"2015","author":"Xie","year":"2015","journal-title":"Biomed. Res. 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