DrugDevCovid19

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

Troglitazone

ID MW HBD HBA
5591  441.523
RB NOA Rings logP
6645.08

Function

DrugBank ID:

DB00197


Description:

Troglitazone was withdrawn in 2000 due to risk of hepatotoxicity. It was superseded bypioglitazoneandrosiglitazone. [DrugBank]

Targets:

Peroxisome proliferator-activated receptor gamma (Humans); Long-chain-fatty-acid--CoA ligase 4 (Humans); Plasminogen activator inhibitor 1 (Humans); Equilibrative nucleoside transporter 1 (Humans); Estrogen-related receptor gamma (Humans); Steroid hormone receptor ERR1 (Humans); Peroxisome proliferator-activated receptor delta (Humans); Peroxisome proliferator-activated receptor alpha (Humans); Glutathione S-transferase P (Humans) [DrugBank]

Pharmacodynamics:

Troglitazone is an oral antihyperglycemic agent which acts primarily by decreasing insulin resistance. Troglitazone is used in the management of type II diabetes (noninsulin-dependent diabetes mellitus (NIDDM) also known as adult-onset diabetes). It improves sensitivity to insulin in muscle and adipose tissue and inhibits hepatic gluconeogenesis. Troglitazone is not chemically or functionally related to either the sulfonylureas, the biguanides, or the g-glucosidase inhibitors. Troglitazone may be used concomitantly with a sulfonylurea or insulin to improve glycemic control. [DrugBank]

Structures

SMILES:

Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp9

Docking Site: Predicted binding site

Ligand: Troglitazone

Vina score: -7.2

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

Step 1 - Target prediction for Troglitazone: SwissTargetPrediction

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

Step 2 - Blind docking for Troglitazone: 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 Troglitazone to perform blind docking.