Identification of Antioxidant and Anti-Inflammatory Activity of Sea Cucumber (Holothuria tubulosa) Active Peptides by a Combined Approach of Omics Data and Bioinformatics Analysis

Background: Inflammatory signaling and oxidative stress machinery are interconnected and play roles in apoptosis, proliferation, redox state control, and the progression of many diseases, including cancer. The marine environment harbors a wealth of organisms that produce a wide variety of bioactive molecules with significant biological activities. Over the last decade, the advent of AI-driven approaches has enhanced the study and analysis of peptides, helping to reduce costly and time-consuming conventional laboratory testing, validation, and synthetic procedures. Methods: In this study, we predicted the antioxidative and anti-inflammatory activities of peptides isolated from proteomic data obtained from circulating cells and humoral components of the sea cucumber defense system using a bioinformatic workflow based on different artificial intelligence tools. Results: We identified 40 top-ranked peptides with antioxidative and anti-inflammatory activity and a sub-class of eight peptides shared by FreD domains. Molecular docking and molecular dynamics simulations showed that they have active binding sites for different key molecules involved in inflammatory and oxidative processes. Conclusions: The results showed that the peptides highlighted by our analysis workflow can be identified as potential molecules used as therapeutic strategies for diseases by targeting both inflammatory and oxidative processes.