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		-	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

*Two interactions with amino acid residues

**Three interactions with amino acid residues