Antimicrobial bioactive peptides from goat Milk proteins: In silico prediction and analysis

The main goal of this study was to assess the potential proteins of goat milk (i.e. alpha-s1-casein, alpha-s2-casein, beta-casein, kappa-casein, alpha-lactoglobulin and beta-lactalbumin) as precursors of antimicrobial peptides (AMPs). Bioinformatics tools such as BIOPEP-UWM (enzyme action) were used for the in silico gastrointestinal digestion via a cocktail of pepsin, trypsin, and chymotrypsin A. The antimicrobial activity of peptides was predicted by using four algorithms, including Random Forest, Support Vector Machines, Artificial Neural Network and Discriminant Analysis on CAMP(R3) online server, which works on Hidden Markov Models. Different online tools predicted the physiochemical properties, allergenicity, and toxicity of peptides as well. In silico gastrointestinal digestion simulation of proteins by enzymes cocktail yielded a total of 83 potential AMPs, with thirteen peptides being confident by all four algorithms. More AMPs were released from beta-casein (21) than from beta-lactoglobulin (16), alpha-s1-casein (15), alpha-s2-casein (12), kappa-casein (11) and alpha-lactalbumin (9). A total of 17 peptides were cationic, and the majority of the peptides were extended AMPs. These peptides were released from alpha-s1-casein (SGK, IQK), alpha-s2-casein (SIR, AIH, TQPK), beta-casein (GPVR, AVPQR, AIAR, GVPK, SQPK, PVPQK, IH, VPK), k-casein (AIPPK, QQR, IAK, TVPAK). All of the AMPs were anticipated to be non-toxic, and 54 of the 83 peptides were confirmed to be non-allergic, with the remaining 29 suspected of being allergenic and 31 to be predicted to have good water solubility. Further the molecular docking was used to evaluate the potent dihydropteroate synthase (DHPS) inhibitors. On the basis of ligand binding energy, 17 predicted AMPs were selected and then analyzed by AutoDock tools. Among the 17 AMPs, 3 AMPs were predicted as high-potent antimicrobial. Based on these findings, in silico investigations reveal that proteins of goat milk are a potential source of AMPs. These peptides can be synthesized and improved for use in the food sector. Practical applications Goat milk is regarded as a high-quality milk protein source. According to this study, goat milk protein is a possible source of AMPs, and therefore, most important AMPs can be synthesized and developed for use in the food sector.