DrugDevCovid19

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

Rhein

ID MW HBD HBA
10168  284.236
RB NOA Rings logP
4632.23

Function

DrugBank ID:

DB13174


Description:

Rhein is an anthraquinone metabolite of rheinanthrone and senna glycoside is present in many medicinal plants including Rheum palmatum, Cassia tora, Polygonum multiflorum, and Aloe barbadensis. It is known to have hepatoprotective, nephroprotective, anti-cancer, anti-inflammatory, and several other protective effects. [DrugBank]

Targets:

Oxysterols receptor LXR-alpha (Humans); Oxysterols receptor LXR-beta (Humans); Arylamine N-acetyltransferase (Helicobacter pylori); Arachidonate 5-lipoxygenase (Humans) [DrugBank]

Pharmacodynamics:

*Liver [DrugBank]

Structures

SMILES:

O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Rhein

Vina score: -7.5

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

Step 1 - Target prediction for Rhein: SwissTargetPrediction

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

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