DrugDevCovid19

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

Naphazoline

ID MW HBD HBA
4436  210.310
RB NOA Rings logP
2232.07

Function

DrugBank ID:

DB06711


Description:

Naphazoline is a rapid acting imidazoline sympathomimetic vasoconstrictor of ocular or nasal artierioles. It acts to decrease congestion and is found in many over the counter (OTC) eye drops and nasal preparations.Naphazoline was first developed in 1942 as a nasal formulation for congestion. [DrugBank]

Targets:

Alpha-2A adrenergic receptor (Humans); Alpha-1A adrenergic receptor (Humans) [DrugBank]

Pharmacodynamics:

Naphazoline is a sympathomimetic alpha adrenergic agonist that acts to vasoconstrict nasal or ocular arterioles, resulting in reduced congestion at the site of administration6,7. [DrugBank]

Structures

SMILES:

c1ccc2c(CC3=NCCN3)cccc2c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Naphazoline

Vina score: -7.4

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

Step 1 - Target prediction for Naphazoline: SwissTargetPrediction

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

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