Exploring the therapeutic potential of leriodenine and nuciferine from Nelumbo nucifera for renal fibrosis: an In-silico analysis.

Abstract

A major problem in chronic kidney illnesses is renal fibrosis. This research investigates the therapeutic potential of compounds derived from Nelumbo nucifera (Lotus). Comprehensive screening identified these compounds, which exhibit promising binding affinities with key targets associated with renal fibrosis. Leriodenine and Nuciferine demonstrate substantial potential by modulating critical targets such as PTGS2, JUN, EGFR, STAT3, mTOR, and AKT1. The identified biomolecule-target-pathway network highlights the intricate interactions underlying the therapeutic effects of lotus seed compounds in renal fibrosis. Strong binding affinities with PTGS2-PDBID:5F19, Leriodenine -8.99 kcal/mol and Nuciferine -9.33 kcal/mol, and JUN-PDBID:1S9K, Leriodenine -7.95 kcal/mol and Nuciferine -7.05 kcal/mol are shown by molecular docking investigations, indicating their potential as fibrotic process inhibitors. During 10 ns of molecular docking simulations, these compounds demonstrated robust hydrogen-bonding connections within the protein's active site, leading to a possible alteration in the conformation of the ligand-binding site. The research establishes the foundation for future experimental validation, clinical trials, to bridge the translational gap. The research combines target prediction, protein-protein interaction studies, and biomolecular screening to clarify the molecular pathways behind renal fibrosis. We also carried out Insilico molecular docking and carried out molecular dynamics simulation of the best compound identified to obtain more precise results.