Table 3: In silico molecular docking results against the enzyme selected.
compounds |
2JK6 |
1T5F |
3NGU* |
|||
Leishmania infantum (Trypanothione Reductase) |
Rattus norvegicus (Arginase I) |
Leishmania major (NDKb) |
||||
ΔG (kcal/mol) |
Ki (nM) |
ΔG (kcal/mol) |
Ki (nM) |
ΔG (kcal/mol) |
Ki (nM) |
|
1 |
-10.06 |
42.45 |
-8.68 |
433.09 |
-10.33 |
26.82 |
2 |
-10.1 |
39.77 |
-9.55 |
99.7 |
-9.57 |
97.18 |
3 |
-10.53 |
19.20 |
-10.28 |
29.14 |
-10.12 |
38.43 |
4 |
-10.32 |
27.37 |
-9.33 |
143.84 |
-9.67 |
81.25 |
5 |
-9.81 |
63.93 |
-7.2 |
5.24* |
-9.23 |
172.09 |
6 |
-9.36 |
136.91 |
-8.7 |
417.14 |
-9.24 |
169.05 |
7 |
-9.25 |
165.99 |
-8.96 |
269.45 |
-8.98 |
262.16 |
8 |
-10.86 |
11.00 |
-8.98 |
260.08 |
-7.99 |
1.40* |
9 |
-9.33 |
144.90 |
-7.04 |
6.96* |
-9.27 |
160.23 |
Std-TryR |
-11.30 |
5.19 |
|
|
|
|
Std-ArgI |
|
|
-6.32 |
23.38* |
|
|
Std-NDKb |
|
|
|
|
-9.03 |
238.87 |
*µM value, Std-TryR: ZINC12151998 [29], Std-ArgI: Compound 30 [30], Std-NDKb: SU11652 [31]