RELATIONSHIP BETWEEN THE STRUCTURE AND BIOACTIVE FUNCTION OF WHEY PEPTIDES BY BIOINFORMATIC TOOLS

NF-κB signaling mediates a big part of inflammatory responses in cells. Therefore, there is a big interesting in the identification of molecules that modulate this pathway. The implementation of techniques using bioinformatics is extremely relevant nowadays, since it allows the virtual screening of many molecules through databases and analysis in less time, with high precision and fewer resources. The aim of this study is to evaluate the structure-bioactivity relationship of digested whey peptides through in silico analysis. A hundred and twenty-four (124) whey peptides were sequenced by MS/MS after simulated gastrointestinal digestion. The identified peptides were evaluated through prediction algorithms, estimating scores related with anti-inflammatory and antioxidant activity; bioavailability capacity through the blood-brain barrier and allergenicity. Ten (10) peptides with the highest prediction scores were selected for evaluating the interaction capacity with the molecular target of inflammation NFκB through CabsDock and Protein.Plus tools. Two sequences from alpha-lactalbumin (ILDKVGIN and GGVSLPEWV) presented a good capacity of interaction with P65 NFκB subunit. Future experimental studies with the synthesis of these peptides and analysis in cell culture may confirm the anti-inflammatory bioactivity. This approach is expected to provide greater precision in obtaining the results, saving time and financial resources, in addition to contributing to the discovery of potent anti-inflammatory molecules.