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

A new interesting article has been published in Curr Comput Aided Drug Des. 2018 Oct 19. doi: 10.2174/1573409914666181019165821. [Epub ahead of print] and titled:

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

Authors of this article are:

Kumar S, Khatik GL, Mittal A.

A summary of the article is shown below:

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.Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Check out the article’s website on Pubmed for more information:



This article is a good source of information and a good way to become familiar with topics such as:

Auto Dock Vina;Diabetes;Dioxabicyclo[3.2.1] octane.;Molecular docking;SGLT2 inhibitors

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