Table 5: The data calculations of docking interaction for L, (C4H9)2SnCl2, and [Sn(C4H9)2LCl].
Receptor | Interaction | Distance (Å)∗ | E (kcal/mol) | |
Ligand | ||||
N 20 | O ASP 195 | H-donor | 3.55 (2.60) | −0.5 |
O 23 | OE1 GLN 156 | H-donor | 3.03 (2.07) | −2.8 |
6-ring | N SER 154 | pi-H | 4.17 | −0.8 |
(C4H9)2SnCl2 | ||||
Cl 2 | N ASP 40 | H-acceptor | 3.40 (2.51) | −0.6 |
[Sn(C4H9)2LCl] | ||||
C 33 | NZ LYS 84 | H-acceptor | 3.20 (2.57) | −17.4 |
C 33 | NZ LYS 84 | Ionic | 3.20 | −3.3 |
C 33 | NH1 ARG 88 | Ionic | 3.07 | −4.1 |
6-ring | CA ARG 88 | Ionic | 4.15 | −0.5 |
∗The H-bond lengths are in brackets. |