Table 2.
Pivotal amino acids and interaction distance related to bioactivity.
| 14-b | 14-c | 17-a | 17-b | 21-c | R1 | R5 | |
|---|---|---|---|---|---|---|---|
| Ser-14 | x | x | x | x | x | 3,4 HB | X |
| Leu-17 | 4,0 PS | 4,9 PS | 4,8 PS | 4,5 PS | 4,8 PS | 3,6 HB | X |
| Trp-21 | x | 5,6 PS | x | X | 5,2 PS | 3,5 HB | 4,3 PS |
| Ser-109 | 3,0 HB | x | 2,8 HB | 2,8 HB | 3,0 HB | 2,9 HB | X |
| Tyr-110 | 3,7 HB | 2,9 HB | 4,1 PS | 4,1 PS | 5,3 PS | 3,1 HB | 2,7 HB |
| Met-113 | 4,3 PS | 4,8 PS | 4,3 PS | 4,3 PS | 4,7 PS | 5,1 PS | 4,8 PS |
| Antileishmanial activity (μM) | 63,6 | 18,2 | 72,9 | 16,5 | 9,30 | 3,0 | 132,8 |
| Affinity (Kcal/mol) | −6,9 | −7,2 | −6,6 | −6,6 | −8,0 | −7,0 | −5,5 |
*HB: Hydrogen bond.
** PS: Pi-stacked.
*** Distance expressed in Å