Innovative analytical methodology for skin anti-aging compounds discovery from plant extracts: Integration of High-Performance Thin-Layer Chromatography-in vitro spectrophotometry bioassays with multivariate modeling and molecular docking.

Abstract

Skin aging, characterized by reduced elasticity, wrinkles, and changes in pigmentation, presents significant challenges in the cosmetics industry. Identifying compounds that can help mitigate these effects is crucial to developing effective anti-aging treatments and improving skin health. An advanced analytical approach for identifying skin anti-aging compounds within complex natural mixtures must be developed to achieve this. This study introduces a state-of-the-art methodology that combines High-Performance Thin-Layer Chromatography (HPTLC) and in vitro skin anti-aging spectrophotometry bioassays with regression multivariate analysis and molecular docking. The proposed methodology integrates spectrophotometric assays for tyrosinase inhibition (anti-pigmentation), elastase inhibition (anti-wrinkle), and radical scavenging capacity (DPPH^•/ ABTS^• assays) with analytical signals obtained from HPTLC chromatograms using Partial Least Squares models (PLS). The PLS models for predicting elastase inhibition and antioxidative capacity showed high accuracy with minimal errors. This study introduces an innovative approach combining HPTLC profiling and PLS regression to identify single phenolic compounds/bands responsible for anti-aging effects. In addition, identified bioactives were submitted to molecular docking studies to elucidate the enzyme inhibition mechanisms of elastase and confirm our approach. This integrated, simple, cost-effective, and high-throughput approach represents a significant advancement in the discovery of anti-aging compounds, with promising implications for future skincare and therapeutic applications.