Abstract

Sonal Nathani*, Shivam kr. Sinha

ABSTRACT

Polycystic Ovary Syndrome (PCOS) is a common endocrine disorder in women of reproductive age, marked by hormonal imbalance, irregular ovulation, and metabolic issues such as insulin resistance. Existing treatments mainly provide symptomatic relief and may cause side effects, creating a need for safer and more effective alternatives. Herbal constituents, known for their multi-target actions and fewer adverse effects, have gained attention as potential therapeutic agents. With the advancement of computational techniques, virtual screening enables rapid identification of promising bioactive compounds, while ADMET evaluation helps assess their pharmacokinetic and safety profiles at an early stage. Together, these approaches offer an efficient strategy for discovering and validating herbal compounds for the management of PCOS. Method: The study involves the identification of key molecular targets associated with Polycystic Ovary Syndrome (PCOS) through literature and database analysis, followed by the selection of herbal constituents reported to have therapeutic relevance. The chemical structures of these compounds are retrieved from standard databases and prepared for analysis. Virtual screening is then performed using molecular docking techniques to evaluate the binding affinity of the selected compounds with the target proteins. Top-ranking compounds are further analysed for interaction patterns and stability. Subsequently, ADMET evaluation is carried out using computational tools to predict their absorption, distribution, metabolism, excretion, and toxicity profiles. Compounds showing strong binding affinity along with favourable ADMET properties are identified as potential therapeutic candidates for PCOS. Result: The virtual screening results showed that several herbal constituents had strong binding affinity toward PCOS-related target proteins, indicating good interaction potential. The top compounds demonstrated stable binding with key interactions such as hydrogen bonds. ADMET analysis further revealed that these compounds possess favourable pharmacokinetic properties with low toxicity. Overall, the study identified promising herbal molecules that could be considered for further investigation as potential therapeutic agents for PCOS. Conclusion: The study concludes that selected herbal constituents show promising potential as therapeutic agents for the management of PCOS based on their strong binding interactions with target proteins and favourable ADMET profiles. The integration of virtual screening and pharmacokinetic evaluation proved to be an efficient approach for identifying safe and effective candidates. These findings support the potential of plant-derived compounds in PCOS treatment; however, further experimental and clinical studies are necessary to confirm their efficacy and safety.