Integrative In Silico and In Vitro Evaluation of Vialox and Leuphasyl Pentapeptides for Antiaging Applications

Abstract

Skin aging arises from intrinsic and extrinsic factors that drive extracellular matrix degradation, particularly of collagen and elastin, leading to wrinkles, pigmentation, and loss of skin elasticity. This is the first integrative study to evaluate the antiaging potential of the cosmeceutical pentapeptides Vialox and Leuphasyl using a combined approach of molecular docking, molecular dynamics simulations, and in vitro cytotoxicity assays. Targeting matrix metalloproteinases (MMP-1, MMP-8, and MMP-13), which contribute to collagen breakdown, and Sirtuin-1 (SIRT-1), a regulator of cellular longevity, the peptides were evaluated for binding affinity, stability, and structural dynamics. Docking and molecular dynamics studies revealed that Leuphasyl showed stronger interactions with MMP-13, while Vialox preferentially targeted SIRT-1, underscoring their potential to modulate aging-related pathways. In silico ADME and toxicity predictions suggested favorable pharmacokinetic and safety profiles. Furthermore, both peptides showed no cytotoxicity on HaCaT cell line at concentrations up to 1 mg/mL. This is the first integrative study to evaluate both peptides using combined computational and experimental approaches. Overall, these findings provide mechanistic insight into the anti-aging activity of Vialox and Leuphasyl and support their promise as effective, noninvasive dermocosmetic agents-offering a new avenue for healthier, youthful skin.