Table 2.
Summary of results of molecular docking analysis of 16 selected compounds.
| No. | Dock Score | RMSD | Interacting Residues in the Binding Pocket | ||||
|---|---|---|---|---|---|---|---|
| Ligand | Receptor | Interaction | Distance | E (kcal/mol) | |||
| 1 | −5.7671 | 0.81 | - | - | - | - | - |
| 2 | −5.6933 | 0.97 | C6 O12 |
SD:MET519(A) OD1:ASP404(A) |
H-donor H-donor |
3.76 3.06 |
−0.5 −3.0 |
| 3 | −5.6735 | 2.40 | O20 | OD1:ASP518(A) | H-donor | 2.93 | −3.2 |
| 4 | −6.1364 | 1.22 | O20 | OD1:ASP518(A) | H-donor | 2.87 | −2.1 |
| 5 | −6.6079 | 1.09 | O14 O20 O21 O22 O28 O28 |
OD2:ASP616(A) OD1:ASP518(A) OD1:ASP404(A) OD1:ASP404(A) OD1:ASP282(A) N:ALA284(A) |
H-donor H-donor H-donor H-donor H-donor H-acceptor |
3.15 2.99 3.03 3.00 2.93 3.12 |
−0.5 −1.1 −0.9 −3.0 −0.9 −0.7 |
| 6 | −6.523 | 1.64 | - | - | - | - | - |
| 7 | −7.1585 | 1.63 | O27 | N:ALA284(A) | H-acceptor | 3.17 | −0.8 |
| 8 | −7.1405 | 1.09 | C17 O19 |
OD1:ASP282(A) N:ALA284(A) |
H-donor H-acceptor |
3.28 3.04 |
−0.7 −1.6 |
| 9 | −7.0130 | 1.95 | - | - | - | - | - |
| 10 | −6.9602 | 1.15 | O20 O30 O19 |
O:ASN524(A) OD2:ASP616(A) N:ALA284(A) |
H-donor H-donor H-acceptor |
3.00 2.97 3.23 |
−2.7 −2.3 −1.0 |
| 11 | −6.8364 | 1.60 | O20 | OD1:ASP282(A) | H-donor | 3.02 | −1.9 |
| 12 | −6.4003 | 1.95 | O33 | NH1:ARG600(A) | H-acceptor | 3.16 | −1.4 |
| 13 | −8.2278 | 2.17 | O38 | OD2:ASP282(A) | H-donor | 3.35 | −0.5 |
| 14 | −7.5862 | 2.08 | O29 O45 C28 |
OD1:ASP518(A) OD1:ASP282(A) 6ring:TRP376(A) |
H-donor H-donor H-pi |
3.32 2.78 4.54 |
−0.5 −3.4 −0.6 |
| 15 | −77456 | 2.33 | - | - | - | - | - |
| 16 | −8.169 | 2.96 | O35 | OD1:ASP518(A) | H-donor | 2.17 | −1.2 |