DrugDevCovid19

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

Meclocycline

ID MW HBD HBA
54676539  476.968
RB NOA Rings logP
71040.94

Function

DrugBank ID:

DB13092


Description:

Meclocycline is under investigation in clinical trial NCT00385515 (Efficacy of SNX-1012 in the Treatment of Oral Mucositis). [DrugBank]

Targets:

30S ribosomal protein S7 (Escherichia coli (strain K12)) [DrugBank]

Pharmacodynamics:

Tetracyclines such as meclocycline are broad spectrum bacteriostatic agents 1. Meclocyclin likely inhibits the growth of bacterial species present in the damaged oral mucosa, allowing the immune system to more easily eliminate infections. [DrugBank]

Structures

SMILES:

C=C1c2c(Cl)ccc(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]12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Meclocycline

Vina score: -7.9

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

Step 1 - Target prediction for Meclocycline: SwissTargetPrediction

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

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