Molecular Docking of Flindersine with some targets related to β-cells Protection

Santiagu Stephen Irudayaraj, Antony Stalin, Veeramuthu Duraipandiyan, Savarimuthu Ignacimuthu

Abstract


Diabetes mellitus (DM) is the most widespread metabolic disorder affecting millions worldwide. Molecular docking studies are useful in identifying some useful ligands which could be used to target proteins related to β-cell protection.  Flindersine isolated from the plant Toddalia asiatica (L.) Lam. (Rutaceae) has been shown by us to possess antidiabetic property. With a view to identify in silico the possible mode of docking with different target proteins like PPARγ and GLUT4 which play important roles in protecting β-cells from damage. Chemical characteristics of Flindersine were retrieved from pubchem database http://pubchem.ncbi.nlm.nih.gov. The docking analysis in the active sites of 2PRG and Homology modeled protein structure of GLUT4 were performed by the Auto dock program. The docking results showed good binding interactions of the ligand with both the targets at very low energy level. In our in silico analysis, flindersine isolated from Toddalia asiatica clearly demonstrated that it could improve  diabetic condition by increasing insulin secretion from remnant or regenerated pancreatic beta cells and could promote insulin sensitization and glucose uptake activities. When compared with standard drug Rosiglitazone that is commercially available flindersine can further diminish the degree of shrinkage and necrosis of beta cells of pancreas. Thus flindersine can be considered for developing into a potent antidiabetic drug.

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References


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