<![CDATA[Urolithiasis is a chronic and increasingly prevalent condition worldwide, characterized by kidney stone formation due to an imbalance between crystallization promoters and inhibitors in the urinary tract. Strobilanthes crispus (kejibeling) is ethnopharmacologically recognized for its diuretic and anti-urolithiasis effects, yet its molecular mechanisms remain poorly explored. This study aimed to screen bioactive compounds of S. crispus with potential diuretic activity, evaluate their binding affinity to diuretic-related protein targets, and compare them to furosemide as a control. Metabolites were identified through the KNApSAcK database and AI-assisted literature search (ChatGPT 4.0 and Gemini 2.5), followed by drug-likeness evaluation using Lipinski’s rule of five. The diuretic-related targets—CA1, aquaporin, vasopressin receptor, and epithelial sodium channel (ENaC)—were selected based on SwissTargetPrediction, PASS Online, and literature evidence. Molecular docking was performed using PyRx, visualized with Discovery Studio, and validated through analysis of key interacting residues and RMSD. Six main compounds (caffeic acid, apigenin, gallic acid, naringenin, (-)-epicatechin, kaempferol) complied with Lipinski’s criteria. Among these, naringenin, apigenin, (-)-epicatechin, and kaempferol exhibited comparable or superior binding affinities to furosemide at critical residues of the target proteins, with binding energies ranging from -7.3 to -7.9 kcal/mol. Docking visualizations confirmed interactions at residues similar to those of furosemide, supporting the predicted binding sites. RMSD values (<2.5 Å) indicated dynamic stability of the ligand-protein complexes. These findings suggest that S. crispus bioactive compounds, particularly naringenin, apigenin, (-)-epicatechin, and kaempferol, have potential as natural diuretic agents with mechanisms resembling furosemide, supporting their use as herbal preventive therapy for kidney stones.]]>
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