Table 2 The binding energy and interacting amino acid residues of the PfLDH with compounds from M. siamensis
Compound | Binding energy (kcal/mol) | H-bond interaction | Hydrophobic interaction | ||
|---|---|---|---|---|---|
Number of interaction | Amino acid residues | Number of interaction | Amino acid residues | ||
Lupeol (1) | -7.21 | Â | - | 6 | ILE54**, VAL55**, PHE100, ILE119 |
4,5-Dihydroxy-3-methoxylxanthone (2) | -7.14 | 4 | PHE100, ASN140*, SER245 | 6 | VAL138, LEU167, ALA236, PRO246*, PRO250 |
4-Hydroxyxanthone (3) | -6.31 | 1 | TYR85 | 6 | VAL26, PHE52, ILE54, ALA98, ILE119* |
1,7-Dihydroxyxanthone (4) | -7.17 | 3 | PHE100, ASN140, SER245 | 4 | ILE31, VAL138, THR139, PRO250 |
β-sitosterol (5) | -6.45 | 1 | PRO246 | 6 | THR101*, LEU167, PRO246, PRO250* |
Stigmasterol (5) | -6.64 | 2 | ARG109, ARG171 | 10 | MET30, ILE31*, ILE54*, ALA98, THR101, ILE119** |
Mammea A/AA cyclo D (6) | -7.02 | 1 | GLY29 | 7 | PHE52, ILE54*, VAL55, ALA98, ILE119* |
Mammea A/AA cyclo F (7) | -7.16 | 2 | THR97, ASN140 | 8 | MET30, ILE31*, THR101, THR139, ASN140, LEU167, PRO250 |
1,6-Dihydroxyxanthone (8) | -7.09 | 4 | ASP53, ILE54, TYR85, GLU122 | 8 | VAL26, PHE52*, ASP53, ILE54, ALA98, ILE119* |
1-Hydroxy-5,6,7-trimethoxyxanthone (9) | -7.35 | 4 | ARG109, ASN140*, ARG171 | 6 | VAL26, PHE52, ILE54, ALA98, ILE119, ILE123 |
3,4,5-Trihydroxyxanthone (10) | -7.25 | 5 | PHE100*, ASN140*, SER245 | 4 | VAL138, LEU167, PRO246, PRO250 |
5-Hydroxy-1-methoxyxanthone (11) | -7.01 | 2 | ILE54, TYR85 | 8 | VAL26, PHE52, ILE54*, ALA98, ILE119*, ILE123 |
2-Hydroxyxanthone (12) | -6.14 | 2 | PHE100, ASN140 | 4 | ILE31, VAL138, THR139, PRO250 |
1,5-Dihydroxy-6-methoxyxanthone (13) | -7.14 | 3 | ILE54, TYR85, ILE199 | 10 | VAL26, PHE52*, ASP53, ILE54*, ALA98, ILE119*, ILE123 |
Artesunate | -8.57 | 7 | GLY29, ILE31, GLY32, ILE54*, THR97, GLY99 | 9 | VAL26, ILE31, ILE54, ALA98*, THR101, ILE119* |
Chloroquine | -6.26 | 1 | GLY99 | 6 | VAL26, ILE31*, PHE52, THR101, ILE119 |