Bio‐active designed peptide for hair keratin strengthening

OBJECTIVE: Environmental and chemical stressors can degrade the integrity and mechanical properties of hair, necessitating innovative approaches for effective hair care solutions. This study aimed to computationally design targeted tripeptides for hair protein strengthening and experimentally validate their efficacy for cosmetic applications. METHODS: We employed rational peptide design, molecular docking and comprehensive functional testing to identify optimal tripeptide sequences. Computational screening evaluated binding interactions with hair keratins, followed by experimental validation using tensile strength measurements, breakage analysis, surface morphology assessment and confocal microscopy for penetration studies. RESULTS: Computational screening identified KCV (Tripeptide-132) as the most promising candidate, demonstrating notable binding energy (approximately -45 kcal/mol), whereas palmitoylated KCV (pal-KCV) exhibited enhanced binding energy (-65 kcal/mol). Hair fibres treated with pal-KCV showed the highest tensile strength improvement compared to untreated controls, representing a 44% increase. Additionally, KCV treatment reduced mechanical hair breakage by 48%-52% and demonstrated significant improvement in surface smoothness and cuticle integrity. Confocal microscopy revealed that KCV thoroughly penetrated hair cross-sections, with intense fluorescence in both the cuticle and cortex regions. Molecular dynamics simulations confirmed robust KCV-keratin interactions through 100 distinct noncovalent interactions, predominantly hydrogen bonds (75%). CONCLUSION: These findings establish that KCV and its palmitoylated derivatives are highly effective agents for comprehensive hair protein strengthening applications, offering promising potential for advanced hair care formulations with superior performance characteristics.