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Table 2 Binding energies and molecular interactions predicted in silico between PFUR 4a, PFUR 4b, and MTZ, and enzymes important to T. vaginalis survival

From: Antiparasitic activity of furanyl N-acylhydrazone derivatives against Trichomonas vaginalis: in vitro and in silico analyses

CompoundTarget enzymeBinding energy (kcal/mol)No. of hydrogen bondsHydrogen bond residuesHydrogen bond length (Å)Non-covalent interactions
PFUR 4aTvPNP− 6.44GLY92, PHE159, ANS161, ALA1673.22, 3.54, 3.17, 3.23THR90, CYS91, THR156, PHE159, GLN163, THR164, LEU166, MET170, VAL178, GLU179, MET180, SER203, ASP204
PFUR 4aTvLDH− 5.88ARG97, ARG161, HIS186, THR2392.09, 3.06, 1.95, 2.71, 2.49, 2.93, 2.17, 2.92ILE16, SER88, MET89, PRO90, ASN130, LEU157, ALA229
PFUR 4bTvPNP− 6.84GLY20, ARG87, GLY89, THR903.02, 2.80, 3.57, 3.02CYS19, ASP21, HIS62, VAL88, GLY89, CYS91, GLY92, THR156, PHE159, GLU179, ILE206
PFUR 4bTvLDH− 5.97ARG97, ARG161, HIS186, SER2402.12, 3.02, 2.24, 2.83, 2.54, 3.09, 2.09GLY14, GLN15, ILE16, SER88, LEU91, ASN130, LEU157, ALA229, TRP230
PFUR 4bTvTrxR− 6.06GLN82, LYS167, SER172, ALA1733.35, 2.98, 3.19, 3.38, 2.87, 3.36TYR85, THR86, LYS154, ALA155, TYR157, ASN168, ASP178
PFUR 4bTvMGL− 5.73TYR111, ANS158, LYS2093.04, 2.80, 3.27SER85, GLY86, MET87, ILE90, ASP184, THR186, SER206, THR208, VAL218
MTZTvPNP− 5.03ASN161, GLN163, ALA1672.89, 3.07, 2.98PHE154, THR156, LEU158, PHE159, THR164, LEU166, MET170, VAL178, ILE206
MTZTvLDH− 5.25LEU157, ARG161, HIS186, SER2402.08, 2.49, 2.30, 2.30, 2.34ILE16, ILE128, ASN130, LEU154, ALA229, THR239, PRO244
MTZTvMGL− 4.24SER206, LYS2092.99, 3.06, 2.98, 3.27SER85, GLY86, MET87, TYR111, THR208, VAL218, VAL337, SER338
  1. Abbreviations: MTZ, metronidazole; TvPNP, T. vaginalis purine nucleoside phosphorylase; TvLDH, T. vaginalis lactate dehydrogenase; TvTrxR, T. vaginalis thioredoxin reductase; TvMGL, T. vaginalis methionine gamma-lyase