hyaluronic acid, lactic acid, and lipoteichoic acid as potential anti-photoaging agents: molecular docking and molecular networking analysis

Lactobacillus plantarum has been reported to have a beneficial effect on anti-photoaging due to its bioactive compounds, namely lipoteichoic acid (lta), lactic acid, and hyaluronic acid. this study aims to investigate the potential of hyaluronic acid, lactic acid, and lta as anti-photoaging agents using molecular docking and molecular networking analyses. the 3d structures of the targeted proteins, including mmp1, has2, tyrp1, and keap1-nrf2, were obtained from the rcsb pdb database (https://www.rcsb.org/). the protein preparation was performed using pymol version 2.5.5, while ligand energy minimization using the universal force field was conducted using open babel on pyrx version 1.0. molecular docking was performed using autodock vina integrated into pyrx version 1.0. the interactions between compounds and proteins based on the docking results were visualized using biovia discovery studio 2019. hyaluronan exhibited the highest binding affinities to mmp1 (-6.6 kcal/mol), has2 (-8.9 kcal/mol), and tyrp1 (-7.0 kcal/mol), while lta exhibited the highest binding affinity to keap1-nrf2 (-8.1 kcal/mol). lactic acid had a relatively low binding affinity score due to its small size, which limits its interaction surface. it also interacted with fewer amino acids compared to other ligands. hyaluronan demonstrated the highest binding affinity across nearly all target proteins among the three bioactive compounds. the bioactive structures of l. plantarum interacted with various targeted proteins, influencing the anti-photoaging process.