Background: Urolithiasis is the process of forming stones in the kidney, bladder, and/or urinary
tract. It has been reported that kidney stones are the third most common disorder among urinary
diseases. At present, surgical procedures and Extracorporeal Shock Wave Lithotripsy (ESWL) are
commonly employed for the treatment of Urolithiasis. The major drawback of these procedures is the
recurrence of stones.
Methods: This study aimed to identify potential natural inhibitors against human Serum Albumin (SA)
from the plant Scoparia Dulsis for Urolithiasis. As Protein-Ligand interactions play a key role in structure-
based drug design, this study screened twenty-six compounds from Scoparia Dulsis and investigated
their binding affinity against SA by using molecular docking. The three dimensional (3D) structure
of SA was retrieved from Protein Data Bank (PDB) and docked with PubChem structures of 26 compounds
using PyRX docking tool through Autodock Vina. Moreover, a 3D similarity search on the
PubChem database was performed to find the analogs of best scored compound and docking studies
were performed. Drug-likeness studies were made using Swiss ADME and Lipinski’s rule of five was
performed for the compounds to evaluate their anti-urolithiatic activity.
Results: The results showed that Citrusin C (Eugenyl beta-D-glucopyranoside) exhibited best binding
energy of ?8.1 kcal/mol with SA followed by Aphidicolin, Apigenin, Luteolin and Scutellarein. Two
compounds (PubChem CID 46186820, PubChem CID 21579141) analogous to Citrusin C were selected
based on the lowest binding energy.
Conclusion: This study, therefore, reveals that these compounds could be promising candidates for
further evaluation for Urolithiasis prevention or management.