Footprinting of Inhibitor Interactions of In Silico Identified Inhibitors of Trypanothione Reductase of Leishmania Parasite

Table 1

Structure and docking statistics of top 50 ranked structures. C, CL, E, A, and T indicate numbers of clusters, number of conformations within the selected cluster, binding energy of the selected conformation in kcal/mol, number of atoms in the inhibitor, and number of torsions, respectively.

	Compound	NSC ID	C	CL	E	A	T
1		59620	6	10	−10.22	30	2
2		60785	10	9	−10.09	29	1
3		170955	8	8	−9.76	23	1
4		117268	8	8	−9.75	31	4
5		332670	12	6	−9.64	26	2
6		163443	16	4	−9.51	30	5
7		345647	19	2	−9.46	46	7
8		27592	6	6	−9.44	32	1
9		359472	10	5	−9.4	29	4
10		25457	12	4	−9.36	27	3
11		338963	13	3	−9.35	31	4
12		116702	10	7	−9.34	28	3
13		219894	20	1	−9.34	30	6
14		11667	11	5	−9.28	28	3
15		105781	11	5	−9.21	24	2
16		639174	15	3	−9.18	35	5
17		24951	5	16	−9.11	26	0
18		116709	16	3	−9.09	27	4
19		321491	12	4	−9.07	26	3
20		82802	4	15	−9.05	31	3
21		91396	20	1	−9.04	29	7
22		292923	8	8	−9.04	24	2
23		309874	16	3	−9.02	32	4
24		11826	7	7	−9	23	1
25		3752	9	7	−8.99	23	3
26		37553	20	1	−8.99	38	4
27		670283	5	12	−8.99	27	0
28		327702	13	4	−8.97	26	3
29		81462	1	20	−8.96	16	0
30		11668	12	5	−8.95	28	3
31		4429	13	4	−8.94	30	2
32		632536	13	3	−8.94	27	4
33		156565	10	9	−8.92	30	6
34		39352	9	8	−8.89	23	2
35		345845	11	5	−8.87	30	2
36		372499	8	13	−8.87	26	3
37		158413	17	2	−8.86	28	4
38		96021	12	6	−8.81	34	2
39		111210	18	2	−8.79	29	7
40		379880	16	2	−8.79	27	3
41		308835	18	2	−8.78	36	3
42		21603	6	8	−8.72	22	1
43		328101	19	2	−8.68	37	6
44		5476	12	5	−8.66	24	2
45		16437	20	1	−8.66	28	6
46		96996	15	2	−8.63	26	3
47		80313	7	7	−8.62	25	1
48		84100	13	3	−8.61	32	3
49		13316	16	4	−8.59	27	4
50		159092	8	11	−8.56	24	4