Constrained Evolutionary Design of Matrixyl Analogs: Balancing Permeability and Functional Preservation Through Computational Optimization (opens in new tab)

Matrixyl (palmitoyl pentapeptide-4, KTTKS core) is a collagen-stimulating peptide used in topical anti-ageing products, but its in-use efficacy is limited by poor permeation through the stratum corneum. We describe a deterministic computational workflow that combines a tournament genetic algorithm and NSGA-II with exact RDKit molecular descriptors to search the fixed-length, edit-distance-2 neighbourhood of KTTKS (3,706 candidate sequences) for analogs with descriptors more favourable for pas...