DrugDevCovid19

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

Mitoxantrone

ID MW HBD HBA
4212  444.586
RB NOA Rings logP
161031.00

Function

DrugBank ID:

DB01204


Description:

An anthracenedione-derived antineoplastic agent. [DrugBank]

Targets:

DNA (Humans); DNA topoisomerase 2-alpha (Humans) [DrugBank]

Pharmacodynamics:

Mitoxantrone has been shown in vitro to inhibit B cell, T cell, and macrophage proliferation and impair antigen presentation, as well as the secretion of interferon gamma, TNFa, and IL-2. [DrugBank]

Structures

SMILES:

O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Mitoxantrone

Vina score: -7.3

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

Step 1 - Target prediction for Mitoxantrone: SwissTargetPrediction

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

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