DrugDevCovid19

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

EGCG (Epigallocatechin gallate)

ID MW HBD HBA
65064  458.489
RB NOA Rings logP
121141.17

Function

DrugBank ID:

DB12116


Description:

Epigallocatechin gallate has been investigated for the treatment of Hypertension and Diabetic Nephropathy. [DrugBank]

Targets:

Aryl hydrocarbon receptor (Humans); DNA (cytosine-5)-methyltransferase 1 (Humans); Dihydrofolate reductase, mitochondrial (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: EGCG (Epigallocatechin gallate)

Vina score: -7.8

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

Step 1 - Target prediction for EGCG (Epigallocatechin gallate): SwissTargetPrediction

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

Step 2 - Blind docking for EGCG (Epigallocatechin gallate): 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 EGCG (Epigallocatechin gallate) to perform blind docking.