DrugDevCovid19

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

Droperidol

ID MW HBD HBA
3168  379.412
RB NOA Rings logP
6543.50

Function

DrugBank ID:

DB00450


Description:

A butyrophenone with general properties similar to those of haloperidol. It is used in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It is also used as a premedicant, as an antiemetic, and for the control of agitation in acute psychoses. (From Martindale, The Extra Pharmacopoeia, 29th ed, p593) [DrugBank]

Targets:

Dopamine D2 receptor (Humans); Alpha-1A adrenergic receptor (Humans) [DrugBank]

Pharmacodynamics:

Droperidol produces marked tranquilization and sedation. It allays apprehension and provides a state of mental detachment and indifference while maintaining a state of reflex alertness. Droperidol produces an antiemetic effect as evidenced by the antagonism of apomorphine in dogs. It lowers the incidence of nausea and vomiting during surgical procedures and provides antiemetic protection in the postoperative period. Droperidol potentiates other CNS depressants. It produces mild alpha-adrenergic blockade, peripheral vascular dilatation and reduction of the pressor effect of epinephrine. It can produce hypotension and decreased peripheral vascular resistance and may decrease pulmonary arterial pressure (particularly if it is abnormally high). It may reduce the incidence of epinephrine-induced arrhythmias, but it does not prevent other cardiac arrhythmias. [DrugBank]

Structures

SMILES:

O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Droperidol

Vina score: -11.7

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

Step 1 - Target prediction for Droperidol: SwissTargetPrediction

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

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