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

Abstract

The main goal of this study was to assess the potential proteins of goat milk (i.e. α‐s1‐casein, α‐s2‐casein, β‐casein, κ‐casein, α‐lactoglobulin and β‐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 CAMPR3 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 β‐casein (21) than from β‐lactoglobulin (16), α‐s1‐casein (15), α‐s2‐casein (12), κ‐casein (11) and α‐lactalbumin (9). A total of 17 peptides were cationic, and the majority of the peptides were extended AMPs. These peptides were released from α‐s1‐casein (SGK, IQK), α‐s2‐casein (SIR, AIH, TQPK), β‐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.

Peptidomics‐based identification of an antimicrobial peptide derived from goat milk fermented by Lactobacillus rhamnosus ( C25 )

“…The milk‐isolated biologically active peptides play a vital role in human health, but their mechanism of action is still not very clear. Several studies have found that various animal and food sources of BAPs, such as milk and milk proteins, egg, fish, frogs, wheat, meat, and rapeseed, have immunomodulatory (Korhonen, 2009), antihypertensive (García‐Tejedor et al, 2015; Iram et al, 2022; Singh et al, 2020; Solanki & Hati, 2018; Zhang et al, 2020), antioxidant (Panchal et al, 2020, 2021; Toropova et al, 2021), antimicrobial (Abdel‐Hamid et al, 2020; Abdou et al, 2007; Algboory & Muhialdin, 2021; Barroso et al, 2021; Benkerroum et al, 2010; Matin & Otani, 2002; Miao et al, 2016; Rahman et al, 2020; Sansi et al, 2022; Tang et al, 2015; Théolier et al, 2013) and antidiabetic properties (Lafarga et al, 2014). BAPs are mostly derived from casein and whey proteins (Tagliazucchi et al, 2018).…”

Prediction of ACE‐inhibitory and antioxidant peptides from storage proteins of edible seeds and nuts using in silico approaches

“…The plant proteases displayed more efficiency in releasing ACE‐inhibitory peptides, followed by digestive enzymes and animal proteases. The frequency of release of fragments with ACE‐inhibitory peptides ( A E values 0.0465–0.0668) and number of peptides (Arya et al, 2016; Çağlar et al, 2021; Chen et al, 2021; Duan et al, 2021; Gasteiger et al, 2005; Huang et al, 2022; Li et al, 2020; Minkiewicz et al, 2008; Mooney et al, 2012; Olsen et al, 2020; Samtiya et al, 2021; Sansi et al, 2022; Zhao et al, 2022) by plant proteases was found to be significantly higher than the digestive enzymes ( A E values 0.0162–0.0501; no. of peptides 8–27).…”

“…Since the in silico approach speeds up the discovery of bioactive peptides from food proteins, several researchers have used the online tools (such as BLAST, BIOPEP, EXPASy Peptide cutter, PeptideRanker, ToxinPred, etc.) to generate efficient bioactive peptides with potent health benefits (Borawska‐Dziadkiewicz et al, 2021; Duan et al, 2021; Ibrahim et al, 2019; Ji et al, 2019; Pooja et al, 2017; Sansi et al, 2022).…”

Recent Advances on Antimicrobial Peptides from Milk: Molecular Properties, Mechanisms, and Applications

“…Molecular docking is a computational method that can analyze the interaction between molecules (e.g., proteins and peptides) at the atomic level. 113 Sansi et al 114 evaluated 17 AMPs obtained from goat's milk proteins by using in silico gastrointestinal digestion simulation methods and analyzed the 17 AMPs through AutoDock software. The results showed that three of the 17 AMPs displayed substantial antimicrobial activity and could be developed as highly effective antimicrobial drugs in the years to come.…”