Table 5.

Docking parameters of designed derivatives of Azetidine-2-carbonitriles, template, and chloroquine standard in the active site of PfDHODH protein

Compound No.	MolDock Score (kcal/mol)	No. of H-Bonds	Amino acid involved	Atom of ligands	H-bond length (Å)
D1	-128.8790	2	Lys305	O of NO2	2.48
			Asp204	H of OH	2.14
D2	-150.8650	11	Lys543	O of OH	2.75
			Lys543	O of OH	2.76
			Ser202	H of OH	2.14
			Leu302	H of Amide	2.49
			Lys239	O of N-propylacetamide	2.71
			Leu302	N of CN	2.65
			Asp200	H of CH2 of hydroxyl methyl	3.00
			Ser202	H of CH2 of hydroxyl methyl	2.64
			H	O	2.41
			Asp204	H of Azetidine ring	2.83
			Leu302	H of N-propylacetamide	2.89
D3	-128.8700	3	Asp200	H of OH	1.74
			Lys239	O of OH	2.84
			Asp200	H of the CH2 of hydroxymethyl	2.54
D4	-133.4450	3	Lys305	O of N-propylacetamide	2.42
			Asp204	H of OH	2.13
			Thr201	O of NO2	2.83
D5	-122.6040	5	Lys305	O of N-propylacetamide	2.33
			Asp204	H of OH	2.17
			Thr201	O of NO2	2.46
			Thr201	O of NO2	3.08
			Asp204	H of the CH2 of hydroxymethyl	2.79
D6	-139.4120	4	Leu238	H of OH	2.46
			Ile206	O of NO2	2.67
			Asp200	H of the CH2 of hydroxymethyl	2.10
			Asp200	H of Azetidine ring	2.55
D7	-140.8770	3	Leu238	H of OH	2.38
			Asp200	H of the CH2 of hydroxymethyl	2.20
			Asp200	H of Azetidine ring	2.32
D8	-124.5920	6	Lys239	O of NO2	2.46
			Lys305	O of N-propylacetamide	2.69
			Lys305	O of N-propylacetamide	2.55
			Asp204	H of OH	1.64
			H	O of OH	3.09
			Ile218	H of the CH2 of hydroxymethyl	2.96
D9	-177.0910	4	Met536	O of NO2	2.28
			Ser477	H of the CH2 of hydroxymethyl	1.76
			Gly535	O of NO2	2.70
			Ala225	H of N-propylacetamide	2.60
D10	-164.6990	7	Lys559	O of NO2	2.36
			Leu238	H of OH	2.10
			Asp200	H of Amide	2.02
			Asp216	O of NO2	2.90
			Asp200	H of the CH2 of hydroxylmethyl	2.56
			Lys239	H of the CH2 of hydroxylmethyl	2.96
			Asp200	H of Azetidine ring	2.38
D11	-125.9140	4	Asn195	O of NO2	2.44
			Lys239	O of NO2	1.97
			Lys305	O of N-propylacetamide	2.35
			Asp204	H of OH	2.20
D12	-150.2670	6	Lys305	O of Oxydibenzene	2.71
			Lys239	H of OH	2.14
			Asp200	H of Amide	2.08
			Leu238	H of the CH2 of hydroxymethyl	2.88
			Asp200	H of Azetidine ring	2.10
			H	O of OH	2.80
D13	-146.0110	4	Asp200	H of OH	1.75
			Leu302	N of CN	2.73
			Ser202	H of the CH2 of hydroxymethyl	2.25
			Asp204	H of Azetidine ring	2.90
D14	-137.2260	7	Thr201	H of OH	1.97
			His306	H of Amide	2.59
			Asn203	O of OH	2.91
			H of CH2 of hydroxymethyl	O of N-propylacetamide	2.62
			Ser202	H of Azetidine ring	2.88
			Leu302	O of N-propylacetamide	2.85
			Asp204	H of a delocalized benzene ring	2.99
D15	-158.7300	6	Leu238	H of OH	2.09
			Asp200	H of Amide	2.14
			Gly241	O of OH	2.43
			Asp200	H of the CH2 of hydroxymethyl	2.45
			Lys239	H of the CH2 of hydroxymethyl	2.89
			Asp200	H of Azetidine ring	2.42
D16	-134.8030	3	Lys239	O of NO2	1.89
			Lys305	O of N-propylacetamide	2.48
			Asp204	H of OH	2.13
Template	-120.2690	3	Lys305	O of N-propylacetamide	2.56
			Asp204	H of OH	2.17
			Asp204	H of the CH2 of hydroxymethyl	2.97
Chloroquine	-140.3940	2	His185	N of Quinoline ring	1.54
			Val532	H of amine	2.67