Erna Yovi Kurniawati, Vinilia Ihramatul Muhlida

EFFECT OF CLITORIA TERNATEA ON FOLLICULOGENESIS POLYCISTIC OVARY SYNDROME: IN SILICO STUDY ON LUTEINIZINNG HORMONE RECEPTOR

Introduction

Effect of clitoria ternatea on folliculogenesis polycistic ovary syndrome: in silico study on luteinizinng hormone receptor. Clitoria ternatea shows therapeutic promise for PCOS. In silico study reveals its compounds strongly bind to the luteinizing hormone receptor, aiding hormonal balance & folliculogenesis.

Abstract

Polycystic Ovary Syndrome (PCOS) is a complex hormonal disorder involving dysregulation of luteinizing hormone (LH) and its receptor, leading to menstrual irregularities and anovulation. This study evaluates the potential of Clitoria ternatea, a traditional medicinal plant, in modulating LH receptor activity through in silico analysis. Methods: Active compounds from Clitoria ternatea, including flavonols (kaempferol, isorhamnetin), flavones (baicalein, luteolin, apigenin), phenolic acids (chlorogenic, protocatechuic, gallic), and epicathechin, were identified via PubChem. Lipinski’s rule and LD50 classifications were used to assess drug-like properties and toxicity. Bioactivity was predicted using PASS Online, SwissTarget Prediction, PharmMapper, and SuperPred. The LH receptor's 3D structure was modeled using Swiss Model and validated with Procheck and Errat Check. Molecular docking studies using PyRx assessed binding affinities between the compounds, spironolactone, flutamide, and the LH receptor. Results: Docking results revealed strong binding affinities of Clitoria ternatea compounds with the LH receptor, particularly phenolic acids and flavonoids, showing comparable or better interactions than spironolactone and flutamide. These interactions suggest a potential role in restoring hormonal balance and ovulatory function. The study highlights the therapeutic potential of Clitoria ternatea for PCOS management. Its compounds demonstrate significant LH receptor interactions, offering a promising basis for further research. Conclusion: Clitoria ternatea shows promise as a natural therapeutic candidate for PCOS. Future in vitro, in vivo, and clinical trials are needed to validate these findings

Review

This study offers a compelling preliminary *in silico* investigation into the potential therapeutic effects of *Clitoria ternatea* in managing Polycystic Ovary Syndrome (PCOS). Addressing the complex hormonal dysregulation, particularly involving the luteinizing hormone (LH) receptor, the authors systematically identified active compounds from the plant. Through a comprehensive computational pipeline that included compound characterization, bioactivity prediction, robust LH receptor modeling, and molecular docking, the research aimed to uncover potential molecular interactions. The central finding indicates that several *Clitoria ternatea* compounds, notably phenolic acids and flavonoids, exhibit strong binding affinities to the LH receptor, with interactions comparable to or even surpassing established pharmaceutical agents like spironolactone and flutamide. The *in silico* approach adopted here provides a valuable and efficient preliminary screening tool, allowing for the rapid identification of potential therapeutic candidates from natural sources. The use of multiple predictive models and the rigorous validation of the LH receptor 3D structure enhance the reliability of the computational results. The observed strong interactions between *Clitoria ternatea* compounds and the LH receptor offer a plausible molecular basis for the plant's traditional use and suggest a promising avenue for modulating hormonal balance and potentially restoring ovulatory function in PCOS. This foundational computational work effectively highlights the therapeutic potential of *Clitoria ternatea* and justifies further exploration of its compounds. While the *in silico* data are encouraging, it is imperative to acknowledge that these findings are predictive and theoretical. The binding affinities and predicted bioactivities, while indicative, do not equate to validated biological efficacy or safety in complex physiological systems. The study appropriately concludes by emphasizing the critical need for subsequent experimental validation. Future research must encompass rigorous *in vitro* studies to confirm the functional impact on LH receptor activity, followed by comprehensive *in vivo* investigations to assess pharmacokinetic properties, therapeutic effects, and potential toxicities. Ultimately, well-designed clinical trials will be essential to translate these promising computational insights into evidence-based therapeutic strategies for PCOS patients.

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