Table 2 Binding energies and molecular interactions predicted in silico between PFUR 4a, PFUR 4b, and MTZ, and enzymes important to T. vaginalis survival
Compound | Target enzyme | Binding energy (kcal/mol) | No. of hydrogen bonds | Hydrogen bond residues | Hydrogen bond length (Å) | Non-covalent interactions |
|---|---|---|---|---|---|---|
PFUR 4a | TvPNP | − 6.4 | 4 | GLY92, PHE159, ANS161, ALA167 | 3.22, 3.54, 3.17, 3.23 | THR90, CYS91, THR156, PHE159, GLN163, THR164, LEU166, MET170, VAL178, GLU179, MET180, SER203, ASP204 |
PFUR 4a | TvLDH | − 5.8 | 8 | ARG97, ARG161, HIS186, THR239 | 2.09, 3.06, 1.95, 2.71, 2.49, 2.93, 2.17, 2.92 | ILE16, SER88, MET89, PRO90, ASN130, LEU157, ALA229 |
PFUR 4b | TvPNP | − 6.8 | 4 | GLY20, ARG87, GLY89, THR90 | 3.02, 2.80, 3.57, 3.02 | CYS19, ASP21, HIS62, VAL88, GLY89, CYS91, GLY92, THR156, PHE159, GLU179, ILE206 |
PFUR 4b | TvLDH | − 5.9 | 7 | ARG97, ARG161, HIS186, SER240 | 2.12, 3.02, 2.24, 2.83, 2.54, 3.09, 2.09 | GLY14, GLN15, ILE16, SER88, LEU91, ASN130, LEU157, ALA229, TRP230 |
PFUR 4b | TvTrxR | − 6.0 | 6 | GLN82, LYS167, SER172, ALA173 | 3.35, 2.98, 3.19, 3.38, 2.87, 3.36 | TYR85, THR86, LYS154, ALA155, TYR157, ASN168, ASP178 |
PFUR 4b | TvMGL | − 5.7 | 3 | TYR111, ANS158, LYS209 | 3.04, 2.80, 3.27 | SER85, GLY86, MET87, ILE90, ASP184, THR186, SER206, THR208, VAL218 |
MTZ | TvPNP | − 5.0 | 3 | ASN161, GLN163, ALA167 | 2.89, 3.07, 2.98 | PHE154, THR156, LEU158, PHE159, THR164, LEU166, MET170, VAL178, ILE206 |
MTZ | TvLDH | − 5.2 | 5 | LEU157, ARG161, HIS186, SER240 | 2.08, 2.49, 2.30, 2.30, 2.34 | ILE16, ILE128, ASN130, LEU154, ALA229, THR239, PRO244 |
MTZ | TvMGL | − 4.2 | 4 | SER206, LYS209 | 2.99, 3.06, 2.98, 3.27 | SER85, GLY86, MET87, TYR111, THR208, VAL218, VAL337, SER338 |