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


60854  412.912
RB NOA Rings logP


DrugBank ID:



Disorders such as schizophrenia and bipolar disorder can significantly impair mood, cognition, and behavior.These mental illnesses can often be accompanied by comorbidities such as depression and substance abuse, and can significantly impact the quality of life of patients and caregivers.Luckily, several treatment options for psychotic disorders have been introduced to market since the realization of chlorpromazine's antipsychotic properties in 1952.Second generation antipsychotics (commonly referred to as atypical antipsychotics) includeclozapine,quetiapine,olanzapine,aripiprazoleandziprasidoneamong others, and are generally thought to be as efficacious as first generation antipsychotics but differ in their adverse effect profiles.First generation antipsychotics are associated with extrapyramidal adverse effects while atypical antipsychotics are linked to weight gain, impaired glucose tolerance and metabolic syndrome.Ziprasidone is used to treat schizophrenia and bipolar disorder.It can effectively reduce the rate and time of relapses in schizophrenia, and can be used to treat manic episodes in bipolar disorder although the mechanism of action is unknown.Although ziprasidone is classified as an atypical antipsychotic, it appears to have a lower incidence of metabolic adverse effects compared to other medications in the same class. [DrugBank]


Dopamine D2 receptor (Humans); Dopamine D1 receptor (Humans); Dopamine D5 receptor (Humans); 5-hydroxytryptamine receptor 2A (Humans); Dopamine D3 receptor (Humans); Dopamine D4 receptor (Humans); 5-hydroxytryptamine receptor 1A (Humans); 5-hydroxytryptamine receptor 1B (Humans); 5-hydroxytryptamine receptor 1D (Humans); 5-hydroxytryptamine receptor 1E (Humans); 5-hydroxytryptamine receptor 2C (Humans); 5-hydroxytryptamine receptor 6 (Humans); 5-hydroxytryptamine receptor 7 (Humans); Histamine H1 receptor (Humans); Alpha-1A adrenergic receptor (Humans); Alpha-1B adrenergic receptor (Humans); Alpha-2A adrenergic receptor (Humans); Alpha-2B adrenergic receptor (Humans); Alpha-2C adrenergic receptor (Humans); Muscarinic acetylcholine receptor M1 (Humans); Muscarinic acetylcholine receptor M2 (Humans); Muscarinic acetylcholine receptor M3 (Humans); Muscarinic acetylcholine receptor M4 (Humans); Muscarinic acetylcholine receptor M5 (Humans); 5-hydroxytryptamine 3 receptor (Humans); 5-hydroxytryptamine receptor 5A (Humans) [DrugBank]


Ziprasidone is classified as a "second generation" or "atypical" antipsychotic and is a dopamine and 5HT2A receptor antagonist with a unique receptor binding profile. As previously mentioned, ziprasidone has a very high 5-HT2A/D2 affinity ratio, binds to multiple serotonin receptors in addition to 5-HT2A, and blocks monoamine transporters which prevents 5HT and NE reuptake. On the other hand, ziprasidone has a low affinity for muscarinic cholinergic M1, histamine H1, and alpha1-adrenergic receptors.4 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Ziprasidone

Vina score: -8.2

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

Step 1 - Target prediction for Ziprasidone: SwissTargetPrediction

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

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