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Structure⁻Activity Prediction of ACE Inhibitory/Bitter Dipeptides-A Chemometric Approach Based on Stepwise Regression.
Hrynkiewicz, Monika; Iwaniak, Anna; Bucholska, Justyna; Minkiewicz, Piotr; Darewicz, Malgorzata.
Afiliación
  • Hrynkiewicz M; Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszynski 1, 10-726 Olsztyn-Kortowo, Poland. monika.protasiewicz@uwm.edu.pl.
  • Iwaniak A; Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszynski 1, 10-726 Olsztyn-Kortowo, Poland. ami@uwm.edu.pl.
  • Bucholska J; Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszynski 1, 10-726 Olsztyn-Kortowo, Poland. justyna.bucholska@uwm.edu.pl.
  • Minkiewicz P; Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszynski 1, 10-726 Olsztyn-Kortowo, Poland. minkiew@uwm.edu.pl.
  • Darewicz M; Faculty of Food Science, Chair of Food Biochemistry, University of Warmia and Mazury in Olsztyn, Pl. Cieszynski 1, 10-726 Olsztyn-Kortowo, Poland. darewicz@uwm.edu.pl.
Molecules ; 24(5)2019 Mar 08.
Article en En | MEDLINE | ID: mdl-30857128
Forward and backward stepwise regression (FR and BR, respectively) was applied for the structure⁻bioactivity 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' physicochemical nature. The data were acquired from the BIOPEP-UWM, Biological Magnetic Resonance Databank, ProtScale, and AAindex databases. The calculations were computed using STATISTICA®13.1. FR/BR models differed in R² (0.91/0.76, respectively). The impact of C-atC(-) and N-Molw(+) on the dual function of dipeptides was observed. Positive (+) and negative (-) correlations with log IC50 are presented in parens. Moreover, C-Bur(+), N-atH(+), and N-Pol(-) were also found to be important in the FR model. The additional statistical significance of N-bul(-), N-Bur(-), and N-Hdr(+) was reported in the BR model. These attributes reflected the composition of the dipeptides. We report that the "ideal" 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⁻bioactivity prediction of other bioactivities peptides.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de la Enzima Convertidora de Angiotensina / Dipéptidos Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2019 Tipo del documento: Article País de afiliación: Polonia Pais de publicación: Suiza
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de la Enzima Convertidora de Angiotensina / Dipéptidos Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2019 Tipo del documento: Article País de afiliación: Polonia Pais de publicación: Suiza