Table 5.

MolDock (re-rank) docking scores and normalized docking scores (kJ/mol) for Trichomonas vaginalis methionine gamma-lyase (MGL) and T. vaginalis and human purine nucleoside phosphorylase (PNP).

Compounds	TvMGL		TvPNP		HsPNP
	Edock	DSnorm	Edock	DSnorm	Edock	DSnorm
AURONES
4,6-Dibenzoyl-2-[phenylhydroxymethyl]-3(2H)-benzofuranone	−98.8	−91.2	−141.6	−130.6	−118.3	−109.1
6-Benzoyl-2-[oxomethylpheny]-3-hydroxy-benzofurane	−121.7	−125.5	−130.8	−134.9	−120.2	−124.0
CHALCONES
1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-2-propen-1-one	−118.5	−115.4	−137.2	−133.6	−92.1	−89.7
2',4,4',6'-Tetrahydroxy-3'-prenylchalcone	−115.7	−119.6	−122.2	−126.3	−112.3	−116.1
2',4,4'-Trihydroxy-3',5'-diprenylchalcone	−97.4	−96.0	−134.9	−132.9	−119.1	−117.3
2',4,4'-Trihydroxy-3'-prenylchalcone	−116.0	−121.8	−122.9	−129.0	−111.6	−117.2
2',4,4'-Trihydroxy-3,3'-diprenylchalcone	−126.5	−124.7	−143.4	−141.3	−107.5	−105.9
2',4,4'-Trihydroxy-6'-methoxy-3-prenylchalcone	−107.1	−109.2	−130.6	−133.2	−124.2	−126.6
2'-Hydroxy-4,4'-dimethoxychalcone	−103.5	−113.6	−114.9	−126.0	−100.7	−110.5
3-Methoxycitrunobin-4-methylether	−102.5	−100.6	−129.5	−127.1	−108.7	−106.8
Bipinnatone A	−122.7	−113.1	−146.4	−135.1	−142.5	−131.4
Bipinnatone B	−120.3	−116.7	−139.3	−135.2	−133.4	−129.5
Crotaorixin	−120.2	−122.5	−127.3	−129.7	−117.0	−119.3
Crotaramin	−114.8	−118.9	−121.1	−125.3	−107.1	−110.9
FLAVONOIDS
3'-O-Methyldiplacone	−106.2	−100.8	−135.6	−128.8	−117.3	−111.4
Cannflavin A	−118.0	−112.2	−138.5	−131.7	−125.4	−119.3
Diplacone	−109.2	−104.8	−137.5	−132.0	−133.7	−128.4
ISOFLAVONOIDS
2-Geranyl-3-hydroxy-8,9-methylenedioxypterocarpan	−75.5	−72.7	−139.1	−134.0	−125.9	−121.3
Andinermal A	−104.6	−107.7	−121.4	−125.0	−104.0	−107.0
Barbigerone	−94.9	−93.4	−132.3	−130.1	−100.2	−98.6
COUMARINS
Auraptene	−104.5	−112.9	−117.0	−126.3	−107.3	−115.8
Umbelliprenin	−119.3	−120.3	−129.9	−130.9	−110.3	−111.2
LIGNANS
(7R,8R,7'S,8'R)-3,3',4,5-Tetramethoxy-4',5'-methylenedioxy-7,7'-epoxylignan	−76.2	−73.6	−131.8	−127.4	−99.0	−95.6
(7R,8R,7'S,8'R)-3,3ʹ,5-Trimethoxy-4',5'-methylenedioxy-7,7'-epoxylignan	−89.7	−87.6	−129.7	−126.7	−107.6	−105.1
(7R,8S,7'S,8'S)-4,5,4',5'-Dimethylenedioxy-3,3'-dimethoxy-7,7'-epoxylignan	−95.7	−93.7	−134.2	−131.3	−101.2	−99.1
Austrobailignan 7	−85.0	−87.6	−122.9	−126.8	−106.1	−109.4
Cubebin	−110.0	−112.0	−125.9	−128.1	−110.2	−112.1
Epieudesmin	−94.2	−93.3	−129.9	−128.7	−100.8	−99.9
Eupomatenoid 5	−120.1	−130.3	−110.7	−120.1	−121.1	−131.3
Eupomatenoid 6	−116.9	−131.4	−105.7	−118.8	−113.1	−127.1
Eupomatenoid 7	−128.3	−134.7	−112.0	−117.6	−111.7	−117.3
Hinokinin	−113.2	−115.4	−124.5	−126.9	−105.6	−107.6
Sesamin	−104.4	−106.4	−127.3	−129.8	−106.3	−108.4
Yangambin	−97.0	−91.6	−134.1	−126.6	−97.8	−92.3
Lyonresinol a	−50.0	−48.1	−99.7	−96.0	−91.0	−87.6
MISCELLANEOUS POLYPHENOLICS
5-Acetyl-4-hydroxycannabigerol	−127.4	−127.6	−115.6	−115.7	−106.0	−106.1
Cannabigerolic acid	−134.3	−136.2	−122.5	−124.1	−112.4	−113.9
Curcumin	−113.9	−114.6	−135.2	−136.1	−134.5	−135.3
trans-4-(3-Methyl-E-but-1-enyl)-3,5,2',4'-tetrahydroxystilbene	−120.2	−127.8	−117.8	−125.3	−117.5	−124.9
trans-4-Isopentenyl-3,5,2',4'-tetrahydroxystilbene	−119.2	−126.8	−115.3	−122.6	−111.3	−118.3
Vanillic acid a	−72.5	−94.7	−70.9	−92.6	−70.1	−91.7
Veratric acid a	−75.7	−96.3	−70.9	−90.2	−72.0	−91.6
1,3,6,8-Tetrahydroxy-2,5-dimethoxyxanthone a	−93.2	−98.2	−91.3	−96.3	−91.2	−96.2
1,4-Dihydroxy-7-methoxyxanthone a	−85.2	−96.5	−86.8	−98.3	−99.3	−112.5
1,6,8-Trihydroxy-2,3,4,7-tetramethoxyxanthone a	−95.8	−96.8	−92.9	−93.9	−85.3	−86.2
Securidacaxanthone A a	−78.1	−77.9	−92.2	−92.0	−60.1	−60.0
Securidacaxanthone B a	−91.8	−91.5	−93.9	−93.7	−69.1	−68.9
Securidacaxanthone C a	−104.5	−98.6	−108.6	−102.5	−82.6	−78.0
ALKALOIDS
Δ1,6-Juliprosopine	−113.8	−96.0	−159.7	−134.7	−117.8	−99.3
Piperine	−79.8	−87.5	−123.3	−135.1	−101.1	−110.8
Tabernaemontanine a	−55.0	−56.0	−91.3	−93.1	−88.0	−89.7
Lycorine a	−85.3	−93.3	−88.1	−96.3	−88.8	−97.1
Candimine a	−72.7	−74.8	−89.5	−92.0	−89.4	−91.9
Securinine a	−66.7	−80.0	−75.1	−90.1	−80.0	−96.0
5,6-Dihydroleptidine a	−27.4	−26.4	−86.0	−83.2	−90.2	−87.2
SESQUITERPENOIDS
Lactucopicrin	−115.0	−111.6	−133.1	−129.2	−125.4	−121.8
Cnicin a	−69.8	−69.6	−123.9	−123.6	−97.0	−96.7
Coriolin a	no dock	no dock	−87.9	−96.9	−83.0	−91.5
TRITERPENOIDS
3β-Hydroxyurs-11-en-28,13β-lactone a	−15.2	−14.3	−69.9	−65.6	−73.2	−68.7
SYNTHETIC INHIBITORS
Purine nucleoside phosphorylase inhibitor 4 [52]	−101.4	−118.0	−96.9	−112.7	−102.6	−119.3
Purine nucleoside phosphorylase inhibitor 5 [52]	−94.3	−103.7	−103.9	−114.3	−111.5	−122.6
Purine nucleoside phosphorylase inhibitor 12 [52]	−84.4	−103.4	−85.8	−105.1	−95.7	−117.2

^a Natural products known to be Trichomonas vaginalis inhibitors.