Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

Table 2

Structures that comprise the dataset. The references of the biological data are indicated in square bracket for each compound. N means that the selected compound is negative against the biological assay whereas P means that it results positive in the test.

Compound	Biological assays
	Monolayer efflux	ATPase	Calcein-AM	Rhodamine-123	In vivo
Amantadine	N [35, 36]	N [35]	N [35, 36]
Carbamazepine	N [6, 36, 37]	N [37]	N [36, 37]	N [6]	N [6]
Chlorpheniramine	N [35, 36]	N [35]	N [35, 36]
Ethosuximide	N [6, 37]	N [37]	N [37]
Felbamate				N [6]
Fluvoxamine	N [36, 37]	N [37]	N [37] P [36]
Lidocaine	N [35, 36]	N [35]	N [35, 36]
Mannitol	N [35, 36]	N [35]	N [35, 36]
Propanolol	N [35, 36]	N [35]	N [35, 36]
Ranitidine	N [35]	N [35, 38]	N [35, 38]	N [38]
Sumatriptan	N [35, 36]	N [35]	N [35, 36]
Trazodone	N [36, 37]	N [37]	N [37]P [36]
Vigabatrin	N [6]				N [6]
Amprenavir	P [35, 36]	P [35]	P [35, 36]
Astemizole	P [36]	P [38]	P [36, 38]	P [38]
Cyclosporine	P [35]	N [35] P [38]	P [35, 38]	P [38]
Dexamethasone	P [35, 38]	N [35] P [38]	N [35, 38]	N [38]
Diltiazem	P [35, 36]	P [35]	P [35, 36]
Indinavir	P [35, 36]	P [35]	N [35, 36]
Ketoconazole	N [35]	P [35, 36]	P [35, 36]	P [32]
Lamotrigine	N [6, 37] P [6]	N [37]	N [37]	P [6]	P [6]
Levetiracetam	N [6]P [6]			P [6]	P [6]
Loperamide	P [35–37]	P [35, 37]	P [35–37]
Loratadine	P [35] N [37]	P [35, 37]	P [35, 37]
Nelfinavir	P [35]	P [35, 38]	P [35, 38]	P [38]
Neostigmine	P [35, 36]	N [35]	N [35, 36]
Nicardipine	N [35]	P [35, 38]	P [35, 38]	P [38]
Oxcarbazepine	P [6]				P [6] N [6]
Phenobarbital	P [6] N [6]	P [6]		P [6]	P [6]
Phenytoin	P [6, 37] N [6]	N [37]	N [37]	N [6]	P [6]
Prazosin	P [35, 37]	P [35, 37]	N [35, 37]
Quinidine	P [35, 37]	P [35, 37]	P [35, 37]
Risperidone	P [36, 37]	P [37]	P [36] N [37]
Ritonavir	P [35, 37]	P [35, 37, 38]	P [35, 38] N [37, 38]	P [38]
Saquinavir	P [35, 38]	P [35, 38]	P [35, 38] N [38]	P [38]
Terfenadine	P [35]	P [35] N [38]	P [35, 38]	N [38]
Trimethoprim	P [35, 36]	P [35]	N [35, 36]
Verapamil	P [37, 38] N [35, 37]	P [35, 37, 38]	P [35, 37, 38]	P [38]
Vinblastine	P [35]	P [35, 38]	P [35, 38] N [38]	P [38]