DrugDevCovid19

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

Antrafenine

ID MW HBD HBA
68723  588.512
RB NOA Rings logP
8657.53

Function

DrugBank ID:

DB01419


Description:

Antrafenine is a piperazine derivative drug that acts as an analgesic and anti-inflammatory drug with similar efficacy to naproxen. It is not widely used as it has largely been replaced by newer drugs. [DrugBank]

Targets:

Prostaglandin G/H synthase 1 (Humans); Prostaglandin G/H synthase 2 (Humans) [DrugBank]

Pharmacodynamics:

Its mode of action is not fully understood; however, its ability to inhibit prostaglandin synthesis may be involved in the anti-inflammatory effect. [DrugBank]

Structures

SMILES:

O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Antrafenine

Vina score: -8.3

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

Step 1 - Target prediction for Antrafenine: SwissTargetPrediction

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

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