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In silico Molecular Docking-Based Evaluation of the Antinephrolithiatic Potential of Schleichera oleosa (Lour.) Oken Phytoconstituents

DOI : https://doi.org/10.36349/easjpp.2026.v08i05.001
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Background: Nephrolithiasis is a common urinary tract disorder characterized by the formation and accumulation of mineral-based calculi within the urinary system. Calcium-containing stones, particularly calcium oxalate stones, represent the major type of urinary calculi. Despite the availability of several therapeutic approaches, recurrence of urinary stones remains a significant clinical concern. Medicinal plants containing biologically active phytoconstituents may provide a valuable source of potential lead molecules for the development of novel antinephrolithiatic agents. Objective: The present study aimed to investigate the potential antinephrolithiatic activity of selected phytoconstituents of Schleichera oleosa (Lour.) Oken using an in silico molecular docking approach against selected proteins associated with urinary stone formation and oxalate metabolism. Methods: Selected phytoconstituents of S. oleosa, namely linolelaidic acid and scopoletin, were evaluated against adenine phosphoribosyl transferase (APRT; PDB ID: 5ZNQ), glycolate oxidase (PDB ID: 1GOX), oxalate oxidase (PDB ID: 1FI2), and Tamm-Horsfall protein (PDB ID: 4WRN). Protein structures were obtained from the Protein Data Bank, while ligand structures were obtained from PubChem. Protein and ligand preparation was followed by molecular docking using PyRx based on the AutoDock Vina docking algorithm. Predicted ligand–protein interactions were subsequently examined using BIOVIA Discovery Studio Visualizer. Results: Both investigated phytoconstituents demonstrated favourable predicted binding energies toward the selected protein targets. Linolelaidic acid showed docking scores of −5.6, −5.2, −5.5, and −6.2 kcal/mol against APRT, oxalate oxidase, glycolate oxidase, and Tamm-Horsfall protein, respectively. Scopoletin exhibited docking scores of −6.2, −5.5, −6.9, and −7.3 kcal/mol against the corresponding targets.

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Professor Thomas Count Dracula, MD, PhD

Distinguished Professor of Haematology Head — Experimental, Historical & Sensory Haematology Vlad the Impaler University, Wolf’s Lane, Wooden Stakes Grove 666, Transylvania.

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