Structure-based virtual screening and pharmacokinetic studies of Satureja hortensis L. phytonutrientson various PCOS targets

In drug discovery and development, computational and experimental methods complement each other. Molecular docking is one such method of the computational method. Various phytonutrients which act as ligands can be used to dock against the specific targets. Polycystic ovarian syndrome (PCOS) is a hormonal, metabolic, and reproductive disorder seen most often in women of reproductive age, whose exact etiology is unknown. Multiple hormonal disturbances, including insulin resistance (IR), hyperinsulinemia, and hyperandrogenism.Many biomolecules play an essential role during PCOS, such as CYP19, CYP17-α, leptin receptors, insulin receptor substrates 1 and 2, etc. Satureja hortensis L. (Summer Savory) is a rich source of vitamins, essential minerals, and phenolic compounds. The major phytonutrients of summer savory were allowed to dock against the various PCOS targets. The study is primarily focused on targeting all the mediators and comparing the binding affinity of the phytochemicals. Herbal constituents are also subjected to pharmacokinetic studies to analyze their therapeutic efficacy.