Mechanism-guided keratin fiber repair using peptides and molecular modeling

Overview

This innovative solution leverages a mechanism-guided computational workflow to identify peptides and small molecules that repair damaged keratin fibers. Unlike surface conditioning, it targets the internal molecular causes of keratin fiber weakening, stabilizing disrupted interactions such as disulfide bonds and hydrogen bonding. The approach outputs a shortlist of 6-12 candidates with predicted binding modes and safety profiles, ready for practical validation.

Technical specifications

• Computational methods: Utilizes pharmacophore/QSAR modeling, docking, ADMET profiling, molecular dynamics, and MM-GBSA analysis.
• Target interactions: Focuses on stabilizing disulfide-related, hydrogen-bonding, ionic, and protein-matrix interactions.
• Candidate evaluation: Ranks candidates based on keratin affinity, stability, penetration potential, and safety.
• Practical validation: Includes tensile, FTIR/Raman, SEM, swelling, and wash-durability tests to validate efficacy.

Technology readiness level

Currently at TRL 3, this solution has a roadmap to TRL 4 through collaborative validation with sponsors or partners, enabling real-world application testing.