DrugDevCovid19

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

Andrographolide

ID MW HBD HBA
5318517  350.434
RB NOA Rings logP
6532.16

Function

DrugBank ID:

DB05767


Description:

Andrographolide (HMPL-004) is a botanical product extracted from a herb that occurs naturally in China. The herb has an extensive history of use in TCM for the treatment of upper respiratory tract infections and other inflammatory and infectious diseases. [DrugBank]

Targets:

Tumor necrosis factor (Humans); Interleukin-1 beta (Humans); Interleukin-6 (Humans); Nuclear factor NF-kappa-B p100 subunit (Humans); Nuclear factor NF-kappa-B p105 subunit (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Andrographolide

Vina score: -6.9

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

Step 1 - Target prediction for Andrographolide: SwissTargetPrediction

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

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