DrugDevCovid19

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

Dipyridamole

ID MW HBD HBA
3108  504.648
RB NOA Rings logP
161240.69

Function

DrugBank ID:

DB00975


Description:

A phosphodiesterase inhibitor that blocks uptake and metabolism of adenosine by erythrocytes and vascular endothelial cells. Dipyridamole also potentiates the antiaggregating action of prostacyclin. (From AMA Drug Evaluations Annual, 1994, p752) [DrugBank]

Targets:

cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Humans); Adenosine deaminase (Humans); cGMP-specific 3',5'-cyclic phosphodiesterase (Humans); cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Humans); Calcipressin-1 (Humans); Alpha-1-acid glycoprotein 1 (Humans) [DrugBank]

Pharmacodynamics:

Dipyridamole, a non-nitrate coronary vasodilator that also inhibits platelet aggregation, is combined with other anticoagulant drugs, such as warfarin, to prevent thrombosis in patients with valvular or vascular disorders. Dipyridamole is also used in myocardial perfusion imaging, as an antiplatelet agent, and in combination with aspirin for stroke prophylaxis. [DrugBank]

Structures

SMILES:

OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Dipyridamole

Vina score: -7.4

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

Step 1 - Target prediction for Dipyridamole: SwissTargetPrediction

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

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