Pentapeptide-18 as an anti-aging candidate: Spectroscopic characterization and molecular interaction analysis

Area of Science:

• Dermatology and Cosmetic Science
• Computational Chemistry
• Molecular Biology

Background:

• Skin aging involves dermal extracellular matrix (ECM) breakdown, leading to wrinkles and reduced collagen/elastin.
• External factors like UV exposure and lifestyle exacerbate aging by disrupting key signaling pathways (TGF-β, TNF-α, MAPK, PI3K/AKT, NF-κB).
• Pentapeptide-18 (Leuphasyl®) is a peptide with neuromodulatory properties shown to reduce wrinkles and improve skin quality.

Purpose of the Study:

• To comprehensively evaluate the anti-aging activity of Pentapeptide-18.
• To elucidate the molecular mechanisms underlying Pentapeptide-18's effects on skin aging.
• To assess the safety and drug-likeness of Pentapeptide-18 for cosmetic applications.

Main Methods:

• Density Functional Theory (DFT) calculations for structural and electronic property evaluation.
• Spectroscopic analyses (FTIR, ATR-FTIR, Raman) for vibrational frequency validation.
• Molecular docking and dynamics simulations to study interactions with aging-related targets (TGF-β, TNF-α, MAPK, PI3K/AKT, NF-κB).
• ADMET analysis for pharmacokinetic and drug-likeness assessment.

Main Results:

• DFT and spectroscopic analyses provided insights into Pentapeptide-18's molecular structure and stability.
• Molecular simulations revealed Pentapeptide-18's binding interactions with key targets involved in skin aging.
• ADMET profiling indicated favorable pharmacokinetic and drug-likeness properties for Pentapeptide-18.

Conclusions:

• Pentapeptide-18 demonstrates significant anti-aging potential through neuromodulation and interaction with critical signaling pathways.
• The study confirms Pentapeptide-18's molecular stability and favorable safety profile.
• Pentapeptide-18 is a promising candidate for advanced, non-invasive anti-aging skincare formulations.