Table 1.

Binding affinity and important interactions of selected compounds with the active site residues of PfLDH.

Compound	Binding Affinity (kcal/mol)	Protein Ligand Interactions			Compound	Binding Affinity (kcal/mol)	Protein Ligand Interactions
		aReceptor	Interaction	Bond distance (Å)			aReceptor	Interaction	Bond distance (Å)
MAAC1	−6.7	Ile54	$\pi$-sigma	3.78	MS47	−6.7	Ile54	Alkyl	4.79
		Ala98	$\pi$-sigma	3.53			Ala98	$\pi$-alkyl	4.08
		Ile119	$\pi$-alkyl	4.83			Ile119	Alkyl	3.61
MAAC2	−6.8	Ile54	$\pi$-sigma	3.77			Glu122	$\pi$-anion	4.04
		Ala98	$\pi$-sigma	3.53	MS69	−4.0	Ile54	$\pi$-sigma	3.76
		Ile119	$\pi$-alkyl	4.81			Ala98	Alkyl	3.80
MS33A	−5.8	Ile54	$\pi$-sigma	3.93			Glu122	$\pi$-anion	3.14
		Ala98	$\pi$-alkyl	3.86	MS72A	−0.7	Ile119	$\pi$-alkyl	4.69
		Ile119	$\pi$-sigma	3.62	MS72C	−0.1	Ile54	$\pi$-alkyl	4.90
		Glu122	C–H bond	3.53			Ile119	Alkyl	3.88
MS33C	−5.6	Ile54	C–H bond	3.76			Glu122	C–H bond	3.76
		Ala98	$\pi$-alkyl	4.71	MS78	−7.2	Ile119	$\pi$-alkyl	4.34
		Ile119	$\pi$-sigma	3.83	MS79	−6.8	Ile54	$\pi$-alkyl	4.37
MS33D	−5.5	Ile54	C–H bond	3.61			Ala98	$\pi$-alkyl	5.08
		Ala98	$\pi$-alkyl	5.00			Ile119	$\pi$-sigma	3.70
		Ile119	$\pi$-sigma	3.78			Glu122	Halogen (F)	3.40
MS34C	−5.8	Ile54	C–H bond	3.77	MS87	−5.2	Ile54	$\pi$-sigma	3.65
		Ala98	$\pi$-alkyl	4.15			Ala98	$\pi$-alkyl	5.20
		Ile119	$\pi$-alkyl	4.62			Ile119	Alkyl	4.50
		Glu122	C–H bond	3.75			Glu122	C–H bond	3.63
MS40B	−5.9	Ile54	Alkyl	5.26	CQ	−6.0	Ile54	$\pi$-sigma	3.59
		Ile119	$\pi$-alkyl	4.61			Ala98	$\pi$-alkyl	4.05
							Ile119	$\pi$-alkyl	4.81
							Glu122	H-bond	2.31

^aImportant amino acid residues responsible for the orientation and binding of CQ in the active site of PfLDH.