Table 11 The Docking interaction data calculations of the ligand and its complexes with the active sites of the receptor of cyclooxygenase-2 (PDB ID: 6COX).
Receptor | Interaction | Distance(Å)* | E (kcal/mol) | |
|---|---|---|---|---|
HL | ||||
O 24 | NH1 AR 44 | H-acceptor | 2.77 (1.79) | -6.2 |
[CuL(H2O)Cl] | ||||
O 2 | OD1 ASP 362 | H-donor | 3.09 (2.35) | -2.0 |
O 2 | OD2 ASP 362 | H-donor | 2.76 (1.82) | -21.5 |
O 2 | OE1 GLU 364 | H-donor | 3.30 (2.47) | -0.9 |
O 2 | OD1 ASP 362 | Ionic | 3.09 | -3.9 |
O 2 | OD2 ASP 362 | Ionic | 2.76 | -6.3 |
O 2 | OE1 GLU 364 | Ionic | 3.30 | -2.8 |
[NiL(H2O)NO3] | ||||
O 2 | O ARG 44 | H-donor | 2.54 (1.52) | -17.7 |
C 3 | OD1 ASP 125 | H-donor | 3.21 (2.40) | -0.5 |
C 10 | OD1 ASP 125 | H-donor | 3.05 (2.13) | -4.3 |
C 10 | OD2 ASP 125 | H-donor | 3.18 (2.33) | -2.1 |
O 27 | NH1 ARG 44 | H-acceptor | 2.64 (1.76) | -1.7 |
O 2 | OE2 GLU 46 | Ionic | 3.07 | -4.0 |
N 12 | OD2 ASP 125 | Ionic | 3.47 | -2.0 |
[VOL(H2O)OEt] | ||||
C 10 | OE1 GLU 319 | H-donor | 3.13 (2.27) | -2.1 |
O 2 | NZ LYS 56 | H-acceptor | 3.09 (2.23) | -1.5 |
O 29 | NZ LYS 56 | H-acceptor | 2.79 (1.84) | -13.9 |
O 29 | NZ LYS 56 | Ionic | 2.79 | -6.0 |
6-ring | N GLU 553 | pi-H | 4.01 | -0.7 |
[ZnL(H2O)3NO3] | ||||
O 2 | OE1 GLU 553 | H-donor | 2.75 (2.04) | -5.3 |
C 22 | SG CYS 59 | H-donor | 3.81 (2.81) | -0.7 |
O 59 | OD1 ASP 58 | H-donor | 2.79 (1.85) | -21.6 |
O 63 | NZ LYS 56 | H-acceptor | 3.17 (2.24) | -3.1 |
O 2 | OE1 GLU 553 | Ionic | 2.75 | -6.4 |
O 2 | OE2 GLU 553 | Ionic | 2.87 | -5.4 |
O 59 | OD1 ASP 58 | Ionic | 2.79 | -6.0 |
