DrugDevCovid19

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

Naringenin

ID MW HBD HBA
439246  272.334
RB NOA Rings logP
4532.52

Function

DrugBank ID:

DB03467


Description:

Not Available [DrugBank]

Targets:

HTH-type transcriptional regulator TtgR (Pseudomonas putida (strain DOT-T1E)); Estrogen receptor alpha (Humans); Aldo-keto reductase family 1 member C1 (Humans); Cytochrome P450 1B1 (Humans); KAT8 regulatory NSL complex subunit 3 (Humans); Sex hormone-binding globulin (Humans); Cytochrome P450 19A1 (Humans); Estrogen receptor beta (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Naringenin

Vina score: -7.7

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

Step 1 - Target prediction for Naringenin: SwissTargetPrediction

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

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