An insight of in silico evaluation of Sinapic acid, Lupeol, Alpha-tocopherol and Palmitic acid from Diplazium esculentum: Exploring Nephroprotective and Antiurolithic Potentials

Background: The present study investigates the nephroprotective and antiurolithic potential of selected phytochemicals from Diplazium esculentum using in silico molecular docking and molecular dynamics-based stability evaluation. Materials and Methods: Computational molecular docking was performed on major bioactive constituents of Diplazium esculentum , including Sinapic acid, Lupeol, Alpha-tocopherol, and Palmitic acid. Two key protein targets associated with renal inflammation and urolithiasis viz. NF-κB (PDB ID: 1SVC) and human soluble epoxide hydrolase (sEH; PDB ID: 1S8O) were selected. Docking scores and interaction profiles were analyzed and compared with known standard inhibitors (BAY 11-7082 for NF-κB and AUDA for sEH). Results: Docking analysis revealed that Lupeol exhibited the strongest binding affinity toward NF-κB with a docking score of −4.99 kcal/mol, followed by Sinapic acid (−4.77 kcal/mol) and Alpha-tocopherol (−4.49 kcal/mol), compared to the standard BAY 11-7082 (−5.9 kcal/mol). Against sEH, Lupeol demonstrated a docking score of −6.19 kcal/mol, while Sinapic acid (−4.58 kcal/mol) and Alpha-tocopherol (−4.04 kcal/mol) showed moderate affinity relative to the reference inhibitor AUDA (−6.9 kcal/mol). Key hydrogen bonding and hydrophobic interactions were observed within the active sites of both targets, supporting stable ligand–protein associations. Conclusions: The findings suggest that Lupeol, Sinapic acid, and Alpha-tocopherol possess promising binding potential against molecular targets involved in renal inflammation and kidney stone formation. This in silico evidence provides a mechanistic basis for the nephroprotective and antiurolithic potential of Diplazium esculentum phytochemicals and warrants further experimental validation.