2025, Vol. 6, Issue 1, Part C
In silico molecular evaluation of Ilex paraguariensis phytoconstituents
Author(s): Aditya, Anil, Shubham, Aryan Malik, Aman, Pinki and Joravar
Abstract: Ilex paraguariensis (Yerba mate) is a traditional medicinal plant valued for its antioxidant, anti-inflammatory, and androgen-modulating effects. Despite extensive ethnopharmacological documentation, molecular-level insights into the interactions of its phytoconstituents with inflammatory and androgenic targets remain limited. This study aimed to evaluate the binding potential of Ilex paraguariensis phytoconstituents against key inflammatory and androgenic protein targets through molecular docking and in silico ADME profiling. Six major phytoconstituents were selected and assessed for drug-likeness using Lipinski’s Rule of Five and SwissADME. Molecular docking was performed using Schrödinger Glide against Human Androgen Receptor (1E3G), COX-2 (5F19), and IL-1β (4DEP). Docking scores, binding interactions, and ADME properties were analyzed. Quercetin and chlorogenic acid demonstrated the highest binding affinities across all three targets, forming multiple stabilizing hydrogen bonds with key active site residues. ADME analysis revealed that caffeine, quercetin, and theobromine had favorable drug-likeness and high GI absorption, while rutin and ursolic acid showed limitations in oral bioavailability. The findings suggest that quercetin and chlorogenic acid are promising candidates for managing inflammatory and androgen-modulating conditions, warranting further experimental validation.
Pages: 196-201 | Views: 290 | Downloads: 109
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How to cite this article:
Aditya, Anil, Shubham, Aryan Malik, Aman, Pinki, Joravar. In silico molecular evaluation of Ilex paraguariensis phytoconstituents. J Res Chem 2025;6(1):196-201.
