Table 4.

MolDock (re-rank) docking scores and normalized docking scores (kJ/mol) for Trichomonas vaginalis and human triosephosphate isomerase (TPI), T. vaginalis lactate dehydrogenase (LDH) and T. vaginalis thioredoxin reductase (TrxR).

Compounds	TvTPI		HsTPI		TvLDH		TvTrxR
	Edock	DSnorm	Edock	DSnorm	Edock	DSnorm	Edock	DSnorm
AURONES
4,6-Dibenzoyl-2-[phenylhydroxymethyl]-3(2H)-benzofuranone	−106.0	−97.8	−118.3	−109.1	−112.0	−103.3	−113.5	−104.7
6-Benzoyl-2-[oxomethylpheny]-3-hydroxy-benzofurane	−99.4	−102.5	−97.9	−101.0	−103.9	−107.1	−105.1	−108.4
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	−102.7	−100.1	−119.1	−116.0	−99.5	−96.9	−113.8	−110.9
2′,4,4′,6′-Tetrahydroxy-3′-prenylchalcone	−100.7	−104.1	−105.3	−108.8	−96.7	−99.9	−75.1	−77.6
2′,4,4′-Trihydroxy-3′,5′-diprenylchalcone	−112.9	−111.3	−130.3	−128.4	−102.9	−101.4	−93.3	−91.9
2′,4,4′-Trihydroxy-3′-prenylchalcone	−99.9	−104.9	−105.4	−110.6	−95.1	−99.9	−101.7	−106.8
2′,4,4′-Trihydroxy-3,3′-diprenylchalcone	−106.2	−104.6	−102.7	−101.2	−103.1	−101.6	−89.5	−88.2
2′,4,4′-Trihydroxy-6′-methoxy-3-prenylchalcone	−102.9	−104.9	−113.3	−115.5	−95.6	−97.5	−95.8	−97.6
2′-Hydroxy-4,4′-dimethoxychalcone	−86.9	−95.4	−91.1	−100.0	−87.7	−96.2	−85.8	−94.1
3-Methoxycitrunobin-4-methylether	−101.6	−99.8	−97.5	−95.8	−96.7	−95.0	−89.2	−87.6
Bipinnatone A	−104.6	−96.4	−107.0	−98.7	−105.4	−97.2	−113.2	−104.4
Bipinnatone B	−108.9	−105.7	−124.2	−120.6	−113.9	−110.6	−123.5	−119.8
Crotaorixin	−96.9	−98.7	−106.9	−109.0	−100.0	−101.9	−105.7	−107.8
Crotaramin	−95.7	−99.1	−101.0	−104.6	−89.2	−92.4	−83.7	−86.6
FLAVONOIDS
3′-O-Methyldiplacone	−98.0	−93.0	−100.3	−95.2	−112.5	−106.9	−92.1	−87.5
Cannflavin A	−98.6	−93.8	−107.8	−102.5	−104.8	−99.7	−112.6	−107.0
Diplacone	−97.3	−93.4	−109.8	−105.4	−101.3	−97.2	−102.2	−98.1
ISOFLAVONOIDS
2-Geranyl-3-hydroxy-8,9-methylenedioxypterocarpan	−95.5	−92.0	−110.5	−106.4	−119.5	−115.1	−112.6	−108.4
Andinermal A	−92.4	−95.1	−88.8	−91.4	−86.4	−89.0	−102.2	−105.2
Barbigerone	−81.4	−80.0	−86.8	−85.4	−87.3	−85.9	−66.3	−65.3
COUMARINS
Auraptene	−90.5	−97.7	−93.4	−100.8	−88.6	−95.7	−94.5	−102.0
Umbelliprenin	−93.0	−93.7	−113.0	−113.9	−95.8	−96.6	−90.4	−91.1
LIGNANS
(7R,8R,7'S,8'R)-3,3',4,5-Tetramethoxy-4',5'-methylenedioxy-7,7'-epoxylignan	−91.7	−88.6	−97.5	−94.2	−105.2	−101.6	−85.5	−82.6
(7R,8R,7'S,8'R)-3,3′,5-Trimethoxy-4′,5′-methylenedioxy-7,7′-epoxylignan	−94.7	−92.5	−92.8	−90.6	−102.3	−100.0	−59.7	−58.3
(7R,8S,7′S,8′S)-4,5,4′,5′-Dimethylenedioxy-3,3′-dimethoxy-7,7′-epoxylignan	−100.2	−98.0	−107.7	−105.4	−102.6	−100.4	−91.1	−89.2
Austrobailignan 7	−95.3	−98.2	−93.8	−96.7	−96.4	−99.4	−95.8	−98.8
Cubebin	−98.9	−100.6	−104.9	−106.7	−98.0	−99.8	−62.6	−63.7
Epieudesmin	−96.3	−95.4	−89.6	−88.7	−91.7	−90.8	−85.2	−84.4
Eupomatenoid 5	−91.0	−98.7	−88.5	−96.0	−85.6	−92.9	−92.0	−99.8
Eupomatenoid 6	−80.5	−90.5	−88.7	−99.7	−79.9	−89.8	−90.8	−102.1
Eupomatenoid 7	−87.9	−92.2	−95.7	−100.5	−93.6	−98.3	−95.9	−100.6
Hinokinin	−103.0	−105.1	−96.3	−98.2	−98.5	−100.5	−78.5	−80.0
Sesamin	−93.8	−95.6	−101.8	−103.7	−93.6	−95.5	−90.1	−91.8
Yangambin	−100.6	−95.0	−95.5	−90.2	−93.3	−88.1	−64.7	−61.1
Lyonresinol a	−104.7	−100.9	−101.1	−97.3	−100.3	−96.6	−92.6	−89.1
MISCELLANEOUS POLYPHENOLICS
5-Acetyl-4-hydroxycannabigerol	−88.0	−88.1	−98.1	−98.2	−93.2	−93.3	−105.3	−105.4
Cannabigerolic acid	−92.3	−93.6	−99.2	−100.6	−93.8	−95.1	−113.0	−114.6
Curcumin	−101.4	−102.0	−108.7	−109.4	−101.5	−102.2	−115.6	−116.3
trans-4-(3-Methyl-E-but-1-enyl)-3,5,2',4'-tetrahydroxystilbene	−82.1	−87.3	−106.0	−112.7	−90.1	−95.8	−104.6	−111.3
trans-4-Isopentenyl-3,5,2',4'-tetrahydroxystilbene	−89.2	−94.8	−103.3	−109.8	−84.5	−89.8	−99.0	−105.3
Vanillic acid a	−63.1	−82.5	−61.7	−80.6	−61.0	−79.8	−64.3	−84.1
Veratric acid a	−66.4	−84.5	−66.6	−84.7	−64.5	−82.1	−68.4	−87.1
1,3,6,8-Tetrahydroxy-2,5-dimethoxyxanthone a	−85.8	−90.5	−71.5	−75.4	−75.9	−80.1	−75.2	−79.3
1,4-Dihydroxy-7-methoxyxanthone a	−76.0	−86.1	−66.6	−75.5	−72.8	−82.5	−64.8	−73.4
1,6,8-Trihydroxy-2,3,4,7-tetramethoxyxanthone a	−85.2	−86.1	−65.4	−66.0	−78.5	−79.3	−73.8	−74.5
Securidacaxanthone A a	−88.3	−88.0	−76.7	−76.5	−76.3	−76.1	−71.8	−71.6
Securidacaxanthone B a	−85.0	−84.8	−74.4	−74.2	−74.9	−74.7	−70.3	−70.2
Securidacaxanthone C a	−78.9	−74.5	−81.3	−76.8	−82.3	−77.7	−78.5	−74.1
ALKALOIDS
Δ1,6-Juliprosopine	−107.2	−90.5	−113.2	−95.5	−112.7	−95.1	−97.9	−82.5
Piperine	−82.3	−90.1	−87.1	−95.4	−83.1	−91.1	−77.3	−84.7
Tabernaemontanine a	−76.6	−78.1	−75.6	−77.1	−83.3	−84.9	−75.4	−76.8
Lycorine a	−71.8	−78.4	−81.0	−88.5	−77.9	−85.1	−74.5	−81.5
Candimine a	−86.0	−88.4	−77.6	−79.7	−86.6	−89.1	−72.6	−74.7
Securinine a	−65.1	−78.1	−60.5	−72.5	−70.7	−84.8	−54.0	−64.7
5,6-Dihydroleptidine a	−54.2	−52.3	−77.7	−75.1	−91.4	−88.4	−56.6	−54.7
SESQUITERPENOIDS
Lactucopicrin	−105.8	−102.7	−99.8	−96.9	−102.5	−99.5	−99.6	−96.7
Cnicin a	−99.6	−99.4	−102.7	−102.4	−98.0	−97.7	−92.5	−92.3
Coriolin a	−73.2	−80.7	−78.6	−86.7	−72.4	−79.7	−71.7	−79.0
TRITERPENOIDS
3β-Hydroxyurs-11-en-28,13β-lactone a	−47.7	−44.8	−63.7	−59.7	−70.0	−65.7	−50.7	−47.6
SYNTHETIC INHIBITORS
Metronidazole							−64.4	−83.7
Tinidazole							−78.5	−90.2

^a Natural products known to be Trichomonas vaginalis inhibitors.