DrugDevCovid19

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

Glycyrrhizic Acid

ID MW HBD HBA
14982  822.9812
RB NOA Rings logP
151672.80

Function

DrugBank ID:

DB13751


Description:

Glycyrrhizic acid is extracted from the root of the licorice plant;Glycyrrhiza glabra.It is a triterpene glycoside with glycyrrhetinic acid that possesses a wide range of pharmacological and biological activities. When extracted from the plant, it can be obtained in the form of ammonium glycyrrhizin and mono-ammonium glycyrrhizin.Glycyrrhizic acid has been developed in Japan and China as a hepatoprotective drug in cases of chronic hepatitis.From January 2014, glycyrrhizic acid as part of the licorice extract was approved by the FDA as an existing food sweetener.It was approved by Health Canada to be used in over-the-counter products but all the products are currently on the status canceled post marketed. [DrugBank]

Targets:

Corticosteroid 11-beta-dehydrogenase isozyme 1 (Humans); Tumor necrosis factor (Humans); Caspase-3 (Humans); Nuclear factor NF-kappa-B (Humans); Lipoprotein lipase (Humans) [DrugBank]

Pharmacodynamics:

Glycyrrhizic acid was reported to present antiallergic, antiviral and anti-inflammatory activities as well as improvements in glucose tolerance.1 [DrugBank]

Structures

SMILES:

CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 1

Ligand: Glycyrrhizic Acid

Vina score: -6.4

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

Step 1 - Target prediction for Glycyrrhizic Acid: SwissTargetPrediction

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

Step 2 - Blind docking for Glycyrrhizic Acid: 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 Glycyrrhizic Acid to perform blind docking.