DrugDevCovid19

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

Efonidipine

ID MW HBD HBA
119171  631.714
RB NOA Rings logP
101055.91

Function

DrugBank ID:

DB09235


Description:

Efonidipine is a calcium channel blocker of thedihydropyridine class, commercialized by Shionogi & Co. (Japan). Initially, it was marketed in 1995 under the trade name,Landel. The drug has been shown to block T-type in addition to L-type calcium channels. It has also been studied in atherosclerosis and acute renal failure. This drug is also known as NZ-105, and several studies have been done on its pharmacokinetics in animals. [DrugBank]

Targets:

Voltage-dependent T-type calcium channel subunit alpha-1I (Humans); Voltage-dependent L-type calcium channel subunit alpha-1C (Humans) [DrugBank]

Pharmacodynamics:

Dihydropyridines (DHPs), act mainly on L-type calcium channels, essentially causing reflex tachycardia, which negatively affects cardiac function. This leads to a decrease in blood pressure and an increase in heart rate. Efonidipine acts on both L-type and T-type calcium channels. Because inhibition of T-type calcium channels in the sinoatrial (SA node) node attenuate reflex tachycardia, this drug favorably affects cardiac pacing. The effect of efonidipine on heart rate deserves special recognition with regard to reflex tachycardia, due to its unique effects in relation to other drugs in its class 5. [DrugBank]

Structures

SMILES:

CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Efonidipine

Vina score: -8.3

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

Step 1 - Target prediction for Efonidipine: SwissTargetPrediction

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

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