In silico Molecular Docking Study to Search New SGLT2 Inhibitor based on Dioxabicyclo[3.2.1] Octane Scaffold.
AutoDock Vina
SGLT2 inhibitors
Vibrio parahaemolyticus
diabetes
dioxabicyclo[3.2.1] octane
molecular docking.
Journal
Current computer-aided drug design
ISSN: 1875-6697
Titre abrégé: Curr Comput Aided Drug Des
Pays: United Arab Emirates
ID NLM: 101265750
Informations de publication
Date de publication:
2020
2020
Historique:
received:
25
05
2018
revised:
01
06
2018
accepted:
18
10
2018
pubmed:
23
10
2018
medline:
18
12
2020
entrez:
23
10
2018
Statut:
ppublish
Résumé
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 the US FDA. SGLT2 inhibitors were designed based on dioxabicyclo[3.2.1] octane with the aim to search new lead molecule. 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. 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 show LogP 2.82-3.79 in the range for good absorption and elimination, also predicted to be non-toxic. SGLT2 inhibitors were designed based on the dioxabicyclo [3.2.1] octane resulting in a new lead molecule with high binding affinity; also these molecules were predicted to be noncarcinogenic with low LogP.
Sections du résumé
BACKGROUND
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 the US FDA.
OBJECTIVE
OBJECTIVE
SGLT2 inhibitors were designed based on dioxabicyclo[3.2.1] octane with the aim to search new lead molecule.
METHODS
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
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 show LogP 2.82-3.79 in the range for good absorption and elimination, also predicted to be non-toxic.
CONCLUSION
CONCLUSIONS
SGLT2 inhibitors were designed based on the dioxabicyclo [3.2.1] octane resulting in a new lead molecule with high binding affinity; also these molecules were predicted to be noncarcinogenic with low LogP.
Identifiants
pubmed: 30345926
pii: CAD-EPUB-93850
doi: 10.2174/1573409914666181019165821
doi:
Substances chimiques
Bridged Bicyclo Compounds, Heterocyclic
0
Sodium-Glucose Transporter 2 Inhibitors
0
dioxabicyclo(3.2.1)octane
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
145-154Informations de copyright
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