DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Glyburide

ID MW HBD HBA
3488  494.034
RB NOA Rings logP
11834.81

Function

DrugBank ID:

DB01016


Description:

Glyburide is a second generation sulfonylurea used to treat patients with diabetes mellitus type II.It is typically given to patients who cannot be managed with the standard first line therapy,metformin.Glyburide stimulates insulin secretion through the closure of ATP-sensitive potassium channels on beta cells, raising intracellular potassium and calcium ion concentrations.Glyburide was granted FDA approval on 1 May 1984.A formulation with metformin was granted FDA approval on on 31 July 2000. [DrugBank]

Targets:

Sulfonylurea receptor 1, Kir6.2 (Humans); ATP-binding cassette sub-family C member 9 (Humans); Bile salt export pump (Humans); ATP-binding cassette sub-family A member 1 (Humans); Mitochondrial ATP-sensitive potassium channel (Humans); Carnitine O-palmitoyltransferase 1, liver isoform (Humans); Cystic fibrosis transmembrane conductance regulator (Humans); Transient receptor potential cation channel subfamily M member 4 (Humans) [DrugBank]

Pharmacodynamics:

Glyburide is a second generation sulfonylurea8 that stimulates insulin secretion through the closure of ATP-sensitive potassium channels on beta cells, raising intracellular potassium and calcium ion concentrations.7 Glibenclamide has a long duration of action as it is given once daily, and a wide therapeutic index as patients are started at doses as low as 0.75mg but that can increase as high as 10mg or more.9,12 Patients taking glyburide should be cautioned regarding an increased risk of cardiovascular mortality as seen with tolbutamide, another sulfonylurea.12 [DrugBank]

Structures

SMILES:

COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Glyburide

Vina score: -10.9

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Glyburide: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Glyburide in the SMILES input box.

Step 2 - Blind docking for Glyburide: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Glyburide to perform blind docking.