DrugDevCovid19

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

Procainamide

ID MW HBD HBA
4913  235.321
RB NOA Rings logP
7410.88

Function

DrugBank ID:

DB01035


Description:

A derivative of procaine with less CNS action. [DrugBank]

Targets:

Sodium channel protein type 5 subunit alpha (Humans); DNA (cytosine-5)-methyltransferase 1 (Humans); Potassium voltage-gated channel subfamily H member 2 (Humans) [DrugBank]

Pharmacodynamics:

Procainamide is an agent indicated for production of local or regional anesthesia and in the treatment of ventricular tachycardia occurring during cardiac manipulation, such as surgery or catheterization, or which may occur during acute myocardial infarction, digitalis toxicity, or other cardiac diseases. The mode of action of the antiarrhythmic effect of Procainamide appears to be similar to that of procaine and quinidine. Ventricular excitability is depressed and the stimulation threshold of the ventricle is increased during diastole. The sinoatrial node is, however, unaffected. [DrugBank]

Structures

SMILES:

CCN(CC)CCNC(=O)c1ccc(N)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Procainamide

Vina score: -6.5

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

Step 1 - Target prediction for Procainamide: SwissTargetPrediction

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

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