DrugDevCovid19

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

Cidofovir

ID MW HBD HBA
60613  279.245
RB NOA Rings logP
991-3.61

Function

DrugBank ID:

DB00369


Description:

Cidofovir is an injectable antiviral medication employed in the treatment of cytomegalovirus (CMV) retinitis in patients diagnosed with AIDS. It suppresses CMV replication through selective inhibition of viral DNA synthesis.It was manufactured byGileadand initially approved by the FDA in 1996, but has since been discontinued. [DrugBank]

Targets:

DNA polymerase catalytic subunit (HHV-5) [DrugBank]

Pharmacodynamics:

Cidofovir is a new anti-viral drug. It is classified as a nucleotide analogue and is active against herpes cytomegalovirus (CMV) retinitis infection. Most adults are infected with CMV. Cidofovir suppresses cytomegalovirus (CMV) replication by selective inhibition of viral DNA synthesis. [DrugBank]

Structures

SMILES:

Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 2

Ligand: Cidofovir

Vina score: -4.1

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

Step 1 - Target prediction for Cidofovir: SwissTargetPrediction

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

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