DrugDevCovid19

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

Minocycline

ID MW HBD HBA
54675783  457.557
RB NOA Rings logP
71041.31

Function

DrugBank ID:

DB01017


Description:

Minocycline was first described in the literacture in 1966.It is a second generation tetracycline antibiotic that is active against gram-negative and gram-positive bacteria.Like other semisynthetic tetracyclines, minocycline has modifications to carbons 7-9 on the D ring to generate higher efficacy than previous tetracyclines.Minocycline was granted FDA approval on 30 June 1971. [DrugBank]

Targets:

30S ribosomal protein S9 (Escherichia coli (strain K12)); 30S ribosomal protein S4 (Escherichia coli (strain K12)); 16S ribosomal RNA (Enteric bacteria and other eubacteria); Interleukin-1 beta (Humans); Arachidonate 5-lipoxygenase (Humans); Matrix metalloproteinase-9 (Humans); Vascular endothelial growth factor A (Humans); Caspase-1 (Humans); Caspase-3 (Humans); Cytochrome c (Humans); Mitogen-activated Protein Kinases (Humans); Nitric oxide synthase, inducible (Humans) [DrugBank]

Pharmacodynamics:

Minocycline is a tetracycline antibiotic that binds to the bacterial 30S ribosomal subunit and interferes with protein synthesis. It is generally given 2-4 times daily, so the duration of action is short.12 Intravenous minocycline should not exceed 400mg in 24 hours.14 Patients should be counselled regarding the risks related to tooth and bone development, pseudomembranous colitis, central nervous system side effects, and pseudotumor cerebri.10 [DrugBank]

Structures

SMILES:

CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Minocycline

Vina score: -7.8

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

Step 1 - Target prediction for Minocycline: SwissTargetPrediction

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

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