DrugDevCovid19

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

Cilostazol

ID MW HBD HBA
2754  369.514
RB NOA Rings logP
7743.10

Function

DrugBank ID:

DB01166


Description:

Cilostazol is a quinolinone derivative and antiplatelet agent with vasodilating properties that has been used in the symptomatic treatment of intermittent claudication in patients with peripheral ischaemia. It is marketed under the brand name Pletal by Otsuka Pharmaceutical Co.. Cilostazol works by inhibiting both primary and secondary aggregation and reducing calcium-induced contractions. [DrugBank]

Targets:

cGMP-inhibited 3',5'-cyclic phosphodiesterase A (Humans) [DrugBank]

Pharmacodynamics:

Cilostazol reduces the symptoms of intermittent claudication, as indicated by an increased walking distance. Intermittent claudication is pain in the legs that occurs with walking and disappears with rest. The pain occurs due to reduced blood flow to the legs. [DrugBank]

Structures

SMILES:

O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cilostazol

Vina score: -7.9

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

Step 1 - Target prediction for Cilostazol: SwissTargetPrediction

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

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