Application of Molecular Dynamics Simulations to Determine Interactions between Canary Seed (Phalaris canariensis L.) Bioactive Peptides and Skin-Aging Enzymes

Abstract

Food bioactive peptides are well recognized for their health benefits such as antimicrobial, antioxidant, and antihypertensive benefits, among others. Their drug-like behavior has led to their potential use in targeting skin-related aging factors like the inhibition of enzymes related with the skin-aging process. In this study, canary seed peptides (CSP) after simulated gastrointestinal digestion (<3 kDa) were fractioned by RP-HPLC and their enzyme-inhibition activity towards elastase and tyrosinase was evaluated in vitro. CSP inhibited elastase (IC50 = 6.2 mg/mL) and tyrosinase (IC50 = 6.1 mg/mL), while the hydrophobic fraction-VI (0.2 mg/mL) showed the highest inhibition towards elastase (93%) and tyrosinase (67%). The peptide fraction with the highest inhibition was further characterized by a multilevel in silico workflow, including physicochemical descriptor calculations, antioxidant activity predictions, and molecular dynamics-ensemble docking towards elastase and tyrosinase. To gain insights into the skin permeation process during molecular dynamics simulations, based on their docking scores, five peptides (GGWH, VPPH, EGLEPNHRVE, FLPH, and RPVNKYTPPQ) were identified to have favorable intermolecular interactions, such as hydrogen bonding of polar residues (W, H, and K) to lipid polar groups and 2–3 Å van der Waals close contact of hydrophobic aliphatic residues (P, V, and L). These interactions can play a critical role for the passive insertion of peptides into stratum corneum model skin-membranes, suggesting a promising application of CSP for skin-aging treatments.

Research Progress on Bioactive Factors against Skin Aging

“…Chickpea seed peptide (CSP) has the ability to inhibit elastase and tyrosinase, which are involved in the skin aging process. By regulating the activity of these enzymes, CSP is able to slow down the degradation of skin collagen, thus playing a key role in preventing collagen loss and maintaining skin elasticity and firmness [49].…”

Unlocking the Therapeutic Potential of Marine Collagen: A Scientific Exploration for Delaying Skin Aging

“…When administered orally, collagen hydrolysates can restore the production of hyaluronic acid to improve skin hydration [57,58]. Other studies have reported that canary seed peptides (CSPs) show promising results for skin aging treatments [59]. However, fish collagen is considered an optimal source due to its diverse amino acid compositions and high bioavailability [60].…”

“…Hyaluronic acid plays an important role in skin moisture retention [57]. Previous l erature on oral collagen supplements has shown evidence of targeting age-related co cerns and improving skin integrity [58,59]. Marine collagen and collagen peptides, esp cially from fish, have demonstrated significant effects on skin hydration.…”

Sustainable Countermeasures for Skin Health Improvement for Green Consumers: The Utilization of Hsian-Tsao during Global Warming

“…It contains many polyphenols, so it is also involved in antioxidant functions, and it is considered an important plant for skin health amid global warming. Accordingly, it has been evaluated to have high potential as an inner beauty and cosmetic material [33][34][35][36]51,52,[92][93][94][95][96][97][98][99][100].…”