Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking

Table 1 Twenty-two predicted HLA-B*57:01 drugs from DrugBank (with abacavir, DB01048) and measured T_2D Similarity scores using abacavir as the reference compound

DATABASE_ID	GENERIC_NAME	Class	T_2D
DB00631	Clofarabine	Approved; investigational	0.62
DB00962	Zaleplon	Approved; illicit; investigational	0.49
DB01048	Abacavir	Approved; investigational	1.00
DB01280	Nelarabine	Approved; investigational	0.61
DB01656	Roflumilast	Approved	0.35
DB09290	Ramosetron	Approved	0.48
DB04860	Isatoribine	Investigational	0.55
DB04954	Tecadenoson	Investigational	0.61
DB01959	3,5-Dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester	Experimental	0.36
DB02096	FR221647	Experimental	0.60
DB02407	6-O-cyclohexylmethyl guanine	Experimental	0.58
DB02502	8-hydroxy-2′-deoxyguanosine	Experimental	0.60
DB02984	4-[3-Methylsulfanylanilino]-6,7-dimethoxyquinazoline	Experimental	0.35
DB03365	4-[3-Hydroxyanilino]-6,7-dimethoxyquinazoline	Experimental	0.42
DB03749	4-(1h-imidazol-4-yl)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1h-pyrazole	Experimental	0.40
DB03807	1-(2-Chlorophenyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid ethyl ester	Experimental	0.40
DB04518	3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol	Experimental	0.46
DB04769	5-Quinoxalin-6-ylmethylene-thiazolidine-2,4-dione	Experimental	0.35
DB07051	3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester	Experimental	0.43
DB07151	4-(4-Hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one	Experimental	0.32
DB08048	4-(6-Hydroxy-1H-indazol-3-yl)benzene-1,3-diol	Experimental	0.37
DB08485	(1S,4S,5S)-1,4,5-trihydroxy-3-[3-(phenylthio) phenyl]cyclohex-2-ene-1-carboxylic acid	Experimental	0.19

ISSN: 1758-2946