DrugDevCovid19

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

Biltricide

ID MW HBD HBA
4891  312.402
RB NOA Rings logP
2442.67

Function

DrugBank ID:

DB01058


Description:

An anthelmintic used in most schistosome and many cestode infestations. [DrugBank]

Targets:

Schistosome calcium ion (Ca2+) channels (Schistosoma) [DrugBank]

Pharmacodynamics:

Praziquantel is an anthelmintic used in most schistosome and many cestode infestations. Praziquantel effects the permeability of the cell membrane resulting in the contraction of schistosomes. The drug further causes vacuolization and disintegration of the schistosome tegument. The effect is more marked on adult worms compared to young worms. An increased calcium influx may play an important role. Secondary effects are inhibition of glucose uptake, lowering of glycogen levels and stimulation of lactate release. The action of praziquantel is limited very specifically to trematodes and cestodes; nematodes (including filariae) are not affected. [DrugBank]

Structures

SMILES:

O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Biltricide

Vina score: -7.4

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

Step 1 - Target prediction for Biltricide: SwissTargetPrediction

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

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