In Silico Analysis of Phytocompounds from Hedychium ellipticum Targeting TXNIP for Antidiabetic Potential

Abstract

Introduction: Diabetes mellitus is a chronic metabolic disorder with increasing global prevalence, particularly impacting populations in low-income regions. Current antidiabetic therapies, though effective, are often accompanied by adverse effects. There is a growing interest in identifying safer, plant-based alternatives. This study investigates phytochemicals from Hedychium ellipticum, a traditional medicinal plant, for their potential to inhibit Thioredoxin-Interacting Protein (TXNIP), a key protein in diabetes progression.

Methods: Bioactive compounds from Hedychium ellipticum were selected through literature surveys and retrieved in 3D structure from PubChem. TXNIP protein structure (PDB ID: 4GEI) was refined for docking using AutoDock tools. Blind molecular docking simulations were performed to assess binding affinities and interaction types. Docked complexes were visualized using BIOVIA Discovery Studio. Root Mean Square Deviation (RMSD) analysis validated complex stability.

Results: Nine phytochemicals exhibited binding affinities ranging from −6.4 to −9.6 kcal/mol. Phytol demonstrated the strongest binding (−9.6 kcal/mol), though without hydrogen bonding. Most interactions involved alkyl and Van der Waals forces, suggesting non-covalent modulation of TXNIP activity. RMSD values stabilized around 2.2 Å, confirming simulation stability.

Discussion: The docking results highlight the potential of Hedychium ellipticum-derived phytochemicals as TXNIP modulators, particularly phytol, which exhibited the strongest binding affinity. Despite the absence of hydrogen bonds, the predominance of Van der Waals and alkyl interactions suggests effective non-covalent inhibition. The RMSD analysis further supports the conformational stability of ligand-protein complexes. These findings align with existing literature emphasizing the antidiabetic potential of plant-based compounds. However, in vitro and in vivo studies are essential to validate the pharmacological efficacy and safety of these candidates.

Conclusion: Phytocompounds from Hedychium ellipticum showed promising interactions with TXNIP, supporting their potential as lead compounds for antidiabetic drug development. Further experimental validation is recommended to confirm these in silico findings and explore their therapeutic relevance.