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


447043  749.056
RB NOA Rings logP


DrugBank ID:



Azithromycin is a broad-spectrum macrolide antibiotic with a long half-life and a high degree of tissue penetration. It was initially approved by the FDA in 1991.It is primarily used for the treatment of respiratory, enteric and genitourinary infections and may be used instead of other macrolides for some sexually transmitted and enteric infections. It is structurally related to erythromycin.Azithromycin [9-deoxo-9a-aza-9a-methyl-9a-homoerythromycin] is a part of theazalidesubclass of macrolides, and contains a 15-membered ring, with a methyl-substituted nitrogen instead of a carbonyl group at the 9a position on the aglycone ring, which allows for the prevention of its metabolism. This differentiates azithromycin from other types of macrolides.In March 2020, a small study was funded by the French government to investigate the treatment of COVID-19 with a combination of azithromycin and the anti-malaria drughydroxychloroquine. The results were positive, all patients taking the combination were virologically cured within 6 days of treatment, however, larger studies are required. [DrugBank]


23S ribosomal RNA (Enteric bacteria and other eubacteria); Protein-arginine deiminase type-4 (Humans) [DrugBank]


Macrolides stop bacterial growth by inhibiting protein synthesis and translation, treating bacterial infections 4. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Azithromycin

Vina score: -6.6

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

Step 1 - Target prediction for Azithromycin: SwissTargetPrediction

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

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