Molecular Docking of D-Galactopyranose and Thioredoxin Interacting Protein against Diabetes Mellitus (Research Article)

Author(s): P. Mohapatra, N. Khare, Y. Dixit* and A. K. Jha

Abstract: Background: The main aim of this work was to study the structure based molecular docking analysis of secondary metabolites against TXNIP to treat diabetes mellitus. Methods: Identification and selection of protein molecule Thioredoxin interacting protein (TXNIP) was done followed by identification of ligand molecules by downloading the 3D structure from PubChem and those are D galactopyranose (CID: 439404), Rhamnose (CID: 25310), Palmitic acid (CID: 985) and Tannins (CID: 250395), followed up with optimization of protein molecule by Biovia Discovery studio Visualizer, virtual screening of ligands were performed by PyRx software, performed drug likeliness property analysis of ligands via online web server Swiss ADME, docking of protein target with ligand molecule performed by autodock vina followed up with docking of target protein with best ligand molecule via Biovia Discovery Studio Client 2020 then structure was visualized through PyMol software. Results: The stability of protein TXNIP was analyzed through Rampage and Ramachandran plot was analyzed via VADAR 1.8. D- Galactopyranose (CID: 439404), Rhamnose (CID: 25310), Palmitic acid (CID: 985) and Tannins (CID: 250395) were downloaded. Virtual screening of ligands was done. Ligands selected after PyRx were D-Galactopyranose, Rhamnose and Tannins. Drug likeliness property analysis was done via Swiss ADME. D galactopyranose was the only molecule qualifying all the properties of Drug. The protein target and D-Galactopyranose were docked. It showed 9 poses with different binding affinity, Root mean square deviation Lower Bound (RMSD LB) and Root mean square deviation Upper Bound (RMSD UB). Same molecules docked with Biovia discovery studio client 2020. The drug target showed strong affinity with D-Galactopyranose visualized by PyMol software. Conclusion: The drug target showed best affinity with D-Galactopyranose. D-Galactopyranose was found to be used as an inhibitor for the protein TXNIP for the treatment of Diabetes.

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