Investigating the endocrine disruption potential of sclareol through docking and molecular dynamics simulation methods

Naturally, occurring phytochemicals from Salvia sclarea are widely used in the cosmetic and fragrance industries. However, their potential endocrine modulation activity remains unexplored. This study aims to evaluate the endocrine-disrupting activities of selected phytochemicals from Salvia sclarea using an in silico approach. Molecular docking was performed to investigate interactions between the phytochemicals and six hormone receptors. Comparative molecular dynamics simulations and molecular mechanics Poisson–Boltzmann surface area calculations were conducted for the best-docked molecule. Toxicological evaluation was performed using the Protox III server. The diterpene sclareol exhibited a docking score of -8.7 kcal/mol, occupying a binding position similar to the thyroxine hormone on the thyroid receptor. A 100-nanosecond molecular dynamics simulation and molecular mechanics Poisson–Boltzmann surface area analysis confirmed favorable binding of sclareol to the thyroid receptor. Toxicological evaluation predicted active respiratory toxicity for the compound sclareol. The results suggest a potential endocrine-disrupting nature of sclareol, which warrants further investigation to fully understand its modulatory activity.