DrugDevCovid19

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

Eucalyptol

ID MW HBD HBA
2758  154.200
RB NOA Rings logP
0122.74

Function

DrugBank ID:

DB03852


Description:

Eucalyptol is naturally produced cyclic ether and monoterpenoid. Eucalyptol is an ingredient in many brands of mouthwash and cough suppressant. It controls airway mucus hypersecretion and asthma via anti-inflammatory cytokine inhibition. Eucalyptol is an effective treatment for nonpurulent rhinosinusitis. Eucalyptol reduces inflammation and pain when applied topically. It kills leukaemia cells in vitro. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC12CCC(CC1)C(C)(C)O2

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Eucalyptol

Vina score: -4.2

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

Step 1 - Target prediction for Eucalyptol: SwissTargetPrediction

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

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