Exploring the therapeutic potential of sesamol and daidzein in polycystic ovarian syndrome: An in-silico approach

Polycystic Ovary Syndrome (PCOS) is a prevalent endocrine disorder in women, characterized by hormonal imbalances, including elevated androgen levels. In the search for potential therapeutic agents, phytocompounds such as Sesamol and Daidzein have gained attention due to their antioxidant and oestrogenic properties. This study investigated the binding affinity and pharmacokinetic properties of Sesamol and Daidzein as potential treatments for PCOS through molecular docking and in silico analysis. Molecular docking studies were conducted using AutoDock Vina, targeting oestrogen receptor beta (ER?), androgen receptor (AR) and aromatase (CYP19A1) as key macromolecules involved in PCOS pathophysiology. The docking results revealed significant binding affinities, with Daidzein showing a binding energy of -8.9 kcal/mol to ER?, -5.2 kcal/mol to AR and -9.2 kcal/mol to CYP19A1. Sesamol exhibited binding energies of -5.9 kcal/mol to both ER? and AR and -5.8 kcal/mol to CYP19A1. These values, although lower than the respective endogenous ligands (Oestradiol: -11.0 kcal/mol, Testosterone: -12.0 kcal/mol and - 11.3 kcal/mol), indicate a favorable interaction with the target receptors. Additionally, pharmacokinetic properties, including absorption, distribution, metabolism, excretion and toxicity (ADMET), were analyzed using SwissADME and AdmetSAR tools. The analysis demonstrated favorable drug-likeness and ADMET profiles for both sesamol and daidzein, reinforcing their suitability as therapeutic candidates. The findings from this study suggested that sesamol and daidzein possess promising pharmacological profiles and could be considered for further in vivoand clinical studies as potential therapeutic agents for managing PCOS.