DrugDevCovid19

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

Doxycycline

ID MW HBD HBA
54671203  444.468
RB NOA Rings logP
71040.54

Function

DrugBank ID:

DB00254


Description:

Doxycycline is a broad-spectrum antibiotic synthetically derived from oxytetracycline. This drug is a second-generation tetracycline, exhibiting lesser toxicity than first-generation tetracyclines. Doxycycline may be used to treat a wide range of bacterial infections, depending on the results of antibiotic susceptibility testing. [DrugBank]

Targets:

16S ribosomal RNA (Enteric bacteria and other eubacteria) [DrugBank]

Pharmacodynamics:

The tetracyclines, including doxycycline, are mainly bacteriostatic and are thought to exert antimicrobial effects by the inhibition of protein synthesis. Bacteriostatic antibiotics suppress the growth of bacteria, or keep them in the stationary phase of growth 4. The tetracyclines, including doxycycline, have a similar antimicrobial spectrum of activity against a variety of gram-positive and gram-negative microorganisms, treating numerous infectious diseases. Cross-resistance of these microorganisms to tetracyclines is a common occurrence Label. Doxycycline shows favorable intra-cellular penetration, with bacteriostatic activity on a wide range of bacteria 5. Doxycycline has antiparasitic effects 2, 3, 4. In addition to the above effects, this drug has demonstrated anti-inflammatory actions, which may help to manage inflammatory conditions such as rosacea 6. [DrugBank]

Structures

SMILES:

C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Doxycycline

Vina score: -7.2

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

Step 1 - Target prediction for Doxycycline: SwissTargetPrediction

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

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