Authors : Chandrasekar Leela Priyanka, Balasekar Premkumar, Calamur Nagarajan Nalini, Mahalakshmi
DOI : 10.18231/j.ijpp.2023.020
Volume : 10
Issue : 2
Year : 2023
Page No : 94-101
Background: Polycystic ovary syndrome (PCOS) is a prevalent condition among women of reproductive age, characterised by hyperinsulinemia, hyperandrogenism, menstrual irregularities, and long-term metabolic disturbances. At present, the conventional approach to managing PCOS involves implementing lifestyle changes, administering pharmacological interventions, and performing surgical procedures. Nevertheless, these therapies do not exhibit promising outcomes for the comprehensive eradication of it. Consequently, natural sources have been regarded as a highly esteemed means of medication and aid in enhancing and regulating PCOS conditions.
Objective: The current study was designed to conduct a screening of various phytoconstituents with a focus on their potential interaction with androgenic targets (1E3G & 2PIV), estrogenic receptors (1U3S), and insulin receptors (3EKK). An assessment was conducted on a compilation of phytoconstituents documented in PCOS with the aim of forecasting drug-like characteristics through an methodology.
Materials and Methods: Thirteen phytoconstituents were selected for the study, namely apigenin, berberine, erdosteine, colchicine, diacerin, mogroside V, naringenin, quercetin, resveratrol, rhamnocitrin, silibinin, tanshinone IIA, and troxerutin. The phytoconstituents were subjected to molecular docking studies using AutoDock Vina to investigate their binding interactions with proposed targets. Additionally, in silico prediction of the toxicity of these phytoconstituents was conducted.
Results: The phytoconstituents that were chosen exhibited favourable pharmacokinetic characteristics for oral bioavailability and drug-likeness, as determined by Lipinski's rule of five. As per the docking results, it was observed that four compounds, namely Apigenin, Tanshinone IIA, Naringenin, and Berberine, exhibited significant binding interactions with the allosteric site residues of the targets.
Conclusion: The identified phytoconstituents that underwent screening exhibit potential as prospective candidates for subsequent development. However, it is imperative to validate the findings through in vitro and in vivo investigations.
Keywords: PCOS, Docking, ADMET, Phytoconstituents, Menstrual, Metabolic