DrugDevCovid19

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

Lercanidipine

ID MW HBD HBA
65866  611.714
RB NOA Rings logP
13946.94

Function

DrugBank ID:

DB00528


Description:

Lercanidipine is a calcium channel blocker of the dihydropyridine class. It is sold under various commercial names including Zanidip. [DrugBank]

Targets:

Voltage-dependent calcium channel gamma-1 subunit (Humans) [DrugBank]

Pharmacodynamics:

Lercanidipine, a dihydropyridine calcium-channel blocker, is used alone or with an angiotensin-converting enzyme inhibitor, to treat hypertension, chronic stable angina pectoris, and Prinzmetal's variant angina. Lercanidipine is similar to other peripheral vasodilators. Lercanidipine inhibits the influx of extra cellular calcium across the myocardial and vascular smooth muscle cell membranes possibly by deforming the channel, inhibiting ion-control gating mechanisms, and/or interfering with the release of calcium from the sarcoplasmic reticulum. The decrease in intracellular calcium inhibits the contractile processes of the myocardial smooth muscle cells, causing dilation of the coronary and systemic arteries, increased oxygen delivery to the myocardial tissue, decreased total peripheral resistance, decreased systemic blood pressure, and decreased afterload. [DrugBank]

Structures

SMILES:

COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Lercanidipine

Vina score: -7.3

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

Step 1 - Target prediction for Lercanidipine: SwissTargetPrediction

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

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