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In-silico Molecular Docking Study to Search New SGLT2 Inhibitor based on Dioxabicyclo[3.2.1] octane Scaffold.

BACKGROUND
Diabetes is a leading cause of high mortality rate in the world. Recently SGLT2 inhibitors showed the promising result to treat diabetes and therefore several molecules are approved by US FDA Objective: SGLT2 inhibitors were designed based on the dioxabicyclo[3.2.1] octane with the aim to search new lead molecule.


METHODS
The molecular structures were drawn in ChemBiodraw ultra and molecular docking study was performed by AutoDock Vina 1.5.6 software. The LogP and toxicity were predicted online using AlogP and Lazar in-silico respectively.


RESULTS
Among all the designed molecules, SK306 showed the maximum binding affinity against the 3dh4 SGLT2 protein of Vibrio parahaemolyticus. LogP values were also calculated in order to determine the lipophilic property of the best binding molecules which showing LogP 2.82-3.79 in the range for good absorption and elimination, also predicted to be non-toxic.


CONCLUSION
SGLT2 inhibitors were designed based on the dioxabicyclo [3.2.1] octane resulting to a new lead molecule with high binding affinity; also these molecules were predicted non-carcinogenic with low LogP.