DrugDevCovid19

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

Galidesivir

ID MW HBD HBA
10445549  265.365
RB NOA Rings logP
583-2.06

Function

DrugBank ID:

DB11676


Description:

Galidesivir is an adenosine analogue that has been investigated for use against Zaire Ebolavirus.In animal studies, galidesivir was effective in increasing the survival rates from infections caused by various pathogens, including Ebola, Marburg, Yellow Fever and Zika viruses.In vitro, it displayed broad-spectrum antiviral activity against various negative- and positive-sense RNA viruses,including coronaviruses, filoviruses, and arenaviruses.Phase 1 clinical trials have begun to determine the safety of this drug in humans.Because of its activity against other coronaviruses, it may be studied as a potential therapy for COVID-19. [DrugBank]

Targets:

RNA-directed RNA polymerase L (Zaire ebolavirus (strain Mayinga-76)) [DrugBank]

Pharmacodynamics:

Galidesivir is an adenosine analogue with a broad-spectrum antiviral activity against RNA viruses, including flaviviruses, togaviruses, bunyaviruses, arenaviruses, paramyxoviruses, coronaviruses, filoviruses, orthomyxoviruses, and picornaviruses.3 [DrugBank]

Structures

SMILES:

Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Galidesivir

Vina score: -7

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

Step 1 - Target prediction for Galidesivir: SwissTargetPrediction

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

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