Table 3.

Estimated binding free energy and hydrogen bond of ligands with parasite lactase dehydrogenase (pLDH) calculated from docking simulation.

Ligand	Hb Distance (Å)	Interacting Atom	FEB (kcal/mol)	RMSD (Å)
OXQ (docked)	1.8	ASN140 2HD2–OXQ O7	−7.11	0.4
	1.8	ARG109 HE–OXQ O7
	1.8	ARG171 2HH1–OXQ O9
	1.9	ARG109 2HH2–OXQ O8
	2.0	HIS195 HE2–OXQ O7
	2.2	ARG171 2HH2–OXQ O8
	2.3	NAD O2D–OXQ H5
	2.5	HIS195 HE2–OXQ O8
	2.7	ARG171 2HH2–OXQ O9
Lactate (LAC)	1.8	ARG171 2HH1–LAC O2	−5.28	-
	1.8	ARG171 2HH2–LAC O1
	1.8	HIS195 HE2–LAC O3
	1.9	ARG109 HE–LAC O3
	2.0	ARG109 2HH2–LAC O1
	2.5	ASN140 2HD2–LAC O3
	2.7	HIS195 HE2–LAC O1
3a	2.1	NAD O1A–3a HN1	−5.95	-
	2.3	NAD O1A–3a HN2
3f	2.2	LYS102 HN–3f O1	−6.46	-
	2.7	THR101 HN–3f O1
4a	2.0	GLY99 O–4a HN2	−6.49	-
4g	2.2	LYS102 HZ3–4g O2	−6.40	-

FEB: Free energy of binding.