DrugDevCovid19

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

Anidulafungin

ID MW HBD HBA
166548  1140.21416
RB NOA Rings logP
242472.34

Function

DrugBank ID:

DB00362


Description:

Anidulafungin or Eraxis is an anti-fungal drug manufactured by Pfizer that gained approval by the Food and Drug Administration (FDA) in February 21, 2006; it was previously known as LY303366. There is preliminary evidence that it has a similar safety profile to caspofungin. [DrugBank]

Targets:

1,3-beta-glucan synthase component FKS1 (Aspergillus niger (strain CBS 513.88 / FGSC A1513)) [DrugBank]

Pharmacodynamics:

Anidulafungin is a semi-synthetic lipopeptide synthesized from a fermentation product of Aspergillus nidulans. Anidulafungin is an echinocandin, a class of antifungal drugs that inhibits the synthesis of 1,3-β-D-glucan, an essential component of fungal cell walls. Anidulafungin is active in vitro against many Candida, as well as some Aspergillus. Like other echinocandins, anidulafungin is not active against Cryptococcus neoformans, Trichosporon, Fusarium, or zygomycetes. [DrugBank]

Structures

SMILES:

CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Anidulafungin

Vina score: -7.3

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

Step 1 - Target prediction for Anidulafungin: SwissTargetPrediction

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

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