Urinary stone formation, known as urolithiasis, is a prevalent urological disorder affecting a significant portion of the population worldwide. The search for effective and safe therapeutic agents for the prevention and treatment of urolithiasis is ongoing. In this study, we employed in-silico screening techniques to evaluate the antiurolithiatic potential of lupeol, a natural compound derived from Bhadra (Aerva lanata Linn). Molecular docking simulations were performed to assess the binding affinity of lupeol with key target proteins involved in urolithiasis, including calcium oxalate crystal growth inhibitors, enzymes, and transporters. The results revealed that lupeol exhibited favorable binding interactions with these target proteins, suggesting its potential as an antiurolithiatic agent. Furthermore, molecular dynamics simulations were conducted to investigate the stability and dynamic behavior of the lupeol-protein complexes. The findings from this virtual exploration provide valuable insights into the molecular interactions and potential mechanisms underlying the antiurolithiatic activity of lupeol. Further experimental studies are warranted to validate these computational predictions and explore the therapeutic efficacy of lupeol in the prevention and management of urolithiasis.

Urolithiasis, urinary stones, lupeol, Bhadra

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