In silico work flow for scaffold hopping in Leishmania

BMC Research Notes

Table 5 Approved drugs similar to hits in the ZINC database

Protein	Inhibitor	ZINC code	Approved drug (drug bank code)	Similarity score
Pteridine	i1	ZINC34515729	Triamterene (DB00384)	0.78
Reductase 1	i1	ZINC01566881	“	0.96
	i1	ZINC22012802	Pralatrexate (DB06813)	0.73
	i1	ZINC22012807	“	0.73
	i1	ZINC22012811	“	0.75
	i1,i3	ZINC22012815	“	0.75
Trypanothione Reductase	i7	ZINC01600860	Primaquine (DB01087)	0.84
Deoxyuridine	i18	ZINC29396021	Lidocaine (DB00281)	0.80
Triphosphatase Nucleotido hydrolase		ZINC29396021	Tocainide (DB01056)	0.72
Nonspecific	i19	ZINC77302460	Acarbose (DB00284)	0.98
Nucleoside	i21	ZINC03872643	Mannitol (DB00742)	1.0
Hydrolase	i21	ZINC64219378	CalciumGluceptate (DB00326)	0.70
	i21	ZINC13361972	Nelarabine (DB01280)	0.76
	i21	ZINC13361972	Didanosine (DB00900)	0.76
	i21	ZINC13361972	Vidarabine (DB00194)	0.76
	i22	ZINC08214767	Kanamycin (DB01172)	1.0
	i22	ZINC43758958	“	0.85
	i22	ZINC08214767	Tobramycin (DB00684)	0.96
	i22	ZINC43758958	“	0.88
	i22	ZINC08214767	Neomycin (Db00094)	0.94
	i22	ZINC43758958	“	0.88
	i22	ZINC08214767	Framycetin (DB00452)	0.94
	i22	ZINC43758958	“	0.88
	i22	ZINC08214767	Paromomycin (DB01421)	0.94
	i22	ZINC43758958	“	0.88
	i22	ZINC08214767	Gentamicin (DB00798)	0.76
	i22	ZINC70672630	“	0.77
	i22	ZINC08214767	Glucosamine(DN01296)	0.74
	i22	ZINC43758958	“	0.88
	i22	ZINC70672630	Netilmicin (DB00955)	0.71
	i23	ZINC11616582	Pitavastatin (DB08860)	1.0
	i24	ZINC01876281	Dyphylline (DB00651)	0.71

Approved drugs with similarity score greater than 0.70 to specific ZINC hits. Information of the protein – inhibitor complex corresponding to the pharmacophore is also given.

ISSN: 1756-0500