Antimalarial Properties of Isoquinoline Derivative from Streptomyces hygroscopicus subsp. Hygroscopicus: An In Silico Approach

Table 1

The results of protein target screening.

No.		Protein target	PDB ID	Res (Å)	Organism	Native ligand	Percent identity to human protein (accession no.) [17, 18]		Ref.
1.	PfdUTPDXRase	Deoxyuridine 5′-triphosphate nucleotidohydrolase	1VYQ	2.40	P. falciparum	2,3-Deoxy-3-fluoro-5-O-trityluridine (DUX)	36.59%	1Q5H_A	[16, 19]
2.	PfDHODH	Dihydroorotate dehydrogenase	3O8A	2.30	P. falciparum	N-Cyclopropyl-5-[2-methyl-5-(trifluoromethoxyl)-1H-benzimidazol-1-yl]thiophene-2-carboxamide (O8A)	38.52%	5K9C_A	[20]
3.	PvDHFR	Dihydrofolate reductase-thymidylate synthase	2BLA	2.50	P. vivax	Pyrimethamine (CP6)	28.71%	3GHV_A	[21–23]
4.	PfPMT	Phosphoethanolamine N-methyltransferase	4FGZ	1.994	P. falciparum	Amodiaquine, flavoquine (CQA)	45.83%	3O0Z_A	[16, 24, 25]
5.	PfAdSS	Adenylosuccinate synthetase	1P9B	2.00	P. falciparum	Hadacidin (HDA)	46.03%	2V40_A	[16, 26, 27]
6.	PfGK	Glycerol kinase	2W41	2.41	P. falciparum	Adenine diphosphate (ADP)	41.67%	2GY5_A	[16, 28]
7.	GMP synthetase	Guanosine monophosphate synthetase	3UOW	2.72	P. falciparum	Xanthosine monophosphate (XMP)	30.77%	2VXO_A	[16, 29]
8.	PfENR	Enoyl-acyl carrier protein reductase	3LT0	1.96	P. falciparum	4-(2,4-Dichlorophenoxy)-3-hydroxybenzaldehyde (FT1); nicotinamide-adenine-dinucleotide (NAD)	30.00%	6JLQ_A	[16,30–32]
9.	PfG6PI	Glucose-6-phosphate isomerase	3PR3	2.45	P. falciparum	Fructose-6-phosphate (F6P)	38.89%	1JLH_A	[16, 33, 34]
10.	Pf-cTrpRNA	Tryptophanyl tRNA synthetase	4J75	2.40	P. falciparum	Tryptophanyl-5′amp (TYM)	50.25%	1ULH_A	[16, 35, 36]
11.	DXR	1-Deoxy-D-xylulose 5-phosphate reductoisomerase	4Y67	1.60	P. falciparum	[(2R)-2-{2-[Hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid (RC5)	28.57%	3FJC_A	[16, 37, 38]
12.	DXR	1-Deoxy-D-xylulose 5-phosphate reductoisomerase	3AU9	1.90	P. falciparum	3-[Formyl(hydroxyl)amino]propylphosphonic (fosmidomycin/FOM)	28.57%	3FJC_A	[39]
13.	FP2	Falcipain 2	3BPF	2.90	P. falciparum	N-[N-[1-Hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanindine (E64)	38.50%	1FH0_A	[6,40–42]
14.	FP3	Falcipain 3	3BWK	2.42	P. falciparum	N∼2∼-(Morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-phenylsulfonyl)pentan-3-yl)]-L-leucinamide (C1P)	78.00%	4AHH_A	[6, 40, 43]

Determined using blast.ncbi.nlm.nih.gov (see supplementary files 1 and 2). Percent identity was noted by comparing the sequence of protein targets with the most similar protein sequence existed on humans (accession no. of protein). The Expect value (E value) used was default in the BLAST system (<10), except percent with marks (10–100, 100–1000).