Comprehensive analysis of the Co-structures of dipeptidyl peptidase IV and its inhibitor

BMC Structural Biology

Table 1 Structural similarity of commercial DPP-4 inhibitors (Tanimoto coefficient^a)

	Sitagliptin	Vildagliptin	Alogliptin	Linagliptin	Teneligliptin	Anagliptin	Saxagliptin	Trelagliptin	Omarigliptin
Sitagliptin (IC₅₀ ^b: 18 nM)	-
Vildagliptin (IC₅₀: 3.5 nM)	0.351	-
Alogliptin (IC₅₀: 7 nM)	0.325	0.424	-
Linagliptin (IC₅₀: 1 nM)	0.286	0.239	0.364	-
Teneligliptin (IC₅₀: 0.37 nM)	0.261	0.300	0.341	0.413	-
Anagliptin (IC₅₀: 3.8 nM)	0.244	0.429	0.233	0.286	0.349	-
Saxagliptin (Ki: 0.6 nM)	0.378	0.800	0.371	0.289	0.233	0.308	-
Trelagliptin (IC₅₀: 4 nM)	0.350	0.412	0.962	0.356	0.366	0.227	0.361	-
Omarigliptin (IC₅₀: 1.6 nM, Ki: 0.8 nM)	0.410	0.324	0.368	0.292	0.326	0.146	0.250	0.395	-

^a Tanimoto coefficients were calculated by chemical structure comparison using the build-up algorithm [23]. They range from 0 to 1. When 0.8 or higher, two structures are evaluated as similar (bold)
^b IC₅₀ and Ki were quoted from the Web Server “The Binding Database”, http://www.bindingdb.org/bind/ [24] or the Web Server “PDB bind”, http://www.pdbbind.org.cn/ [25]

ISSN: 1472-6807