In silico work flow for scaffold hopping in Leishmania

Waugh, Barnali; Ghosh, Ambarnil; Bhattacharyya, Dhananjay; Ghoshal, Nanda; Banerjee, Rahul

doi:10.1186/1756-0500-7-802

BMC Research Notes

Table 1 Drug targets from the genome of L. major

From: In silico work flow for scaffold hopping in Leishmania

No.	Target proteins	Metabolic pathway	Gene name (genedb id)	Unique ligand	Prioritization score
1	Trypanothione reductase	Trypanothione metabolism	LmjF05.0350	Trypanothione	400
2	Pteridine reductase 1	Reductase	LmjF23.0270	Tetrahydropteroyltri-L-glutamate, 5-methyltetrahydropteroyltri-L-glutamate	400
3	Putative trypanothione synthetase	Trypanothione metabolism	LmjF27.1870	Trypanothione	350
4	UDP-galactopyranose mutase	Sugar metabolism	LmjF18.0200	β-D-ribopyranose	350
5	Putative udp-glc 4′-epimerase	Sugar Metabolism	LmjF33.2300	Absent	300
6	Inhibitor of cysteine peptidase	Peptidase/protease	LmjF24.1770	Absent	220
7	Peptidase m20/m25/m40 family-like protein	Peptidase/protease	LmjF31.1890	Absent	220
8	Putative endoribonuclease L-PSP (pb5)	RNase	LmjF23.0200	Absent	220
9	Putative peptidase M20/M25/M40	Peptidase/protease	Lmjf33.1610	Absent	220
10	Trypanothione-dependent glyoxalase I	Trypanothione metabolism	GLO1	S-lactoyl trypanothione	220
11	Putative deoxyuridine triphosphatase	Purine/pyrimidine metabolism	DUT	Absent	200
12	Putative metacaspase protein	Peptidase/protease	LmjF35.1580	Absent	200
13a	Macrophage migration inhibitory factor-like protein	Host-parasite interaction, macrophage migration inhibitory factor	MIF1	Absent	200
13b	Macrophage migration inhibitory factor-like protein	Host-parasite interaction, macrophage migration inhibitory factor	MIF2	Absent	200
14	Putative calpain-like cysteine peptidase	Peptidase/protease	LmjF20.1185	Absent	200
15	Putative proteasome activator protein pa26	Peptidase/protease	LmjF35.0750	Absent	200
16a	Putative serine peptidase	Peptidase/protease	LmjF27.2630	Absent	200
16b	Putative serine peptidase	Peptidase/protease	LmjF29.1270	Absent	200
17	Putative NADP-dependent alcohol dehydrogenase	Glycolytic pathway/ gluconeogenesis/ glycerolipid metabolism	LmjF23.0360	1-alkyl-2acyl-phosphatidyl-inositol (an alcohol)	200
18	5-methyltetrahydropteroyltriglutamate-homocysteine S-methyltransferase	Amino acid metabolism	LmjF31.0010	5-methyltetrahydropteroyltri-L-glutamate	200
19	2,3-bisphosphoglycerate-independent phosphoglycerate mutase	Glycolytic pathway	PGAM	Absent	150
20	ADF/Cofilin	Cellular motility	LmjF29.0510	Absent	150
21	ATP-dependent phosphofructokinase	Glycolytic pathway	LmjF29.2510	Absent	150
22	Glucokinase	Glycolytic pathway	LmjF36.2320	Absent	150
23	Glycerol-3-phosphate dehydrogenase [NAD+],glycosomal	Glycerophospholipid metabolism	GPD	Absent	150
24	Nonspecific nucleoside hydrolase	Purine/pyrimidine metabolism	NH	Absent	150
25	Putative dipeptylcarboxypeptidase	Peptidase/protease	DCP	Absent	150
26	UDP-sugar pyrophosphorylase	Sugar metabolism	USP	Absent	150
27	Putative glutamate dehydrogenase	Amino acid metabolism	LmjF28.2910	Absent	120
28	Putative isocitrate dehydrogenase	TCA cycle	LmjF33.2550	Absent	120
29	Putative OMPDCase-OPRTase	Pyrimidine metabolism	LmjF16.0550	Absent	120
30	3-mercaptopyruvate sulfurtransferase	Amino acid metabolism	LmjF05.0970	Absent	120

Prioritized list of drug targets consisting of the first thirty proteins. Information regarding their metabolic pathway, genebank ID and association with a ligand unique to leishmania w.r.t human are also included in the table. Proteins given in bold were subsequently used for pharmacophore calculations.

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ISSN: 1756-0500

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