Table 2.

MolDock (re-rank) docking scores (E_dock) and normalized docking scores (DS_norm) (kJ/mol) for synthetic purine nucleoside phosphorylase inhibitors with Trichomonas vaginalis purine nucleoside phosphorylase (TvPNP) and human purine nucleoside phosphorylase (HsPNP).

Synthetic Inhibitor	TvPNP		HsPNP
	Edock	DSnorm	Edock	DSnorm
HsPNP inhibitor 1 [52]	−102.0	−112.1	−106.7	−117.4
HsPNP inhibitor 2 [52]	−103.9	−116.5	−108.4	−121.6
HsPNP inhibitor 3 [52]	−96.6	−108.0	−103.7	−115.9
HsPNP inhibitor 4 [52]	−96.0	−111.7	−98.8	−114.9
HsPNP inhibitor 5 [52]	−103.9	−114.3	−110.9	−122.0
HsPNP inhibitor 6 [52]	−103.0	−117.8	−105.6	−120.8
HsPNP inhibitor 7 [52]	−102.9	−117.8	−105.5	−120.7
HsPNP inhibitor 8 [52]	−94.6	−107.7	−102.9	−117.1
HsPNP inhibitor 9 [52]	−100.5	−115.1	−108.7	−124.4
HsPNP inhibitor 10 [52]	−101.9	−114.0	−108.5	−121.4
HsPNP inhibitor 11 [52]	−89.3	−106.6	−93.9	−112.1
HsPNP inhibitor 12 [52]	−85.8	−105.1	−95.7	−117.3
HsPNP inhibitor 13 [52]	−86.9	−101.4	−97.7	−114.0
HsPNP inhibitor 14 [52]	−86.4	−100.8	−100.8	−117.7
HsPNP inhibitor 15 [52]	−81.0	−99.2	−88.6	−108.5
HsPNP inhibitor 16 [52]	−93.6	−107.1	−104.2	−119.3
HsPNP inhibitor 17 [52]	−103.9	−116.5	−108.2	−121.3
TvPNP inhibitor 1 [29]	−101.6	−116.4	−98.9	−113.3
TvPNP inhibitor 2 [29]	−102.3	−114.8	−105.3	−118.3
TvPNP inhibitor 3 [29]	−102.9	−117.8	−105.5	−120.8
TvPNP inhibitor 4 [29]	−104.3	−114.8	−118.3	−130.2
TvPNP inhibitor 5 [29]	−103.7	−116.3	−108.4	−121.6
TvPNP inhibitor 6 [29]	−102.6	−115.1	−113.6	−127.6
TvPNP inhibitor 7 [29]	−104.9	−115.7	−107.0	−118.0
TvPNP inhibitor 8 [29]	−102.1	−114.4	−97.2	−109.0
TvPNP inhibitor 9 [29]	−89.7	−98.9	−99.0	−109.2
TvPNP inhibitor formycin A [53]	−101.1	−113.2	−102.2	−114.4