Strengths and limitations of in silico tools to assess physicochemical properties, bioactivity, and bioavailability of food-derived peptides

Background: Bioactive peptides obtained from different food sources have been proved to exert several bio-activities, such as antioxidant, antihypertensive, antimicrobial, or anti-inflammatory. However, the character-ization of the peptides exerting the bioactivity within a protein hydrolysate is challenging, as in the pool of components in the hydrolysate each component could be or not exerting a specific bioactivity. Prediction tools are being developed based on the peptides' molecular features known to be associated with specific bioactivity, in order to facilitate the assessment by calculating the likelihood of new identified sequences to be bioactive. Tools concerning physicochemical characterization, bioactivity evaluation and bioavailability have been developed in recent years.Scope and approach: This review aims to summarize bioinformatic tools aiming to characterize the physico-chemical characterization, bioactivity and bioavailability of peptides. The purpose was to provide an insight on the accuracy and limitations of their functionality, based on the own's authors conclusion as well as on how these tools have been used in other reports as research instruments.Key findings and conclusions: The number of tools is exponentially growing in these recent years. Although these tools appear as promising instruments, by now they should not be considered as an accurate model to define peptides as bioactive, and in vitro/in vivo validation is still required. Their use as screening might be considered good, but not as a tool to state that a peptide is bioactive.

Automated summary

Bioactive peptides obtained from different food sources have been proven to have various bioactivities, but characterization of these peptides within a protein hydrolysate is challenging. Prediction tools based on molecular features are being developed to assess the likelihood of new sequences being bioactive. While these tools show promise, in vitro/in vivo validation is still necessary before considering a peptide as bioactive.