Table 2 Docking energy scores (Kcal/mol) for isolated compounds (1–4)
No | S | EMD | RMSD | E_conf | E_place | E_Int | E_vdw | Interaction | Bond type | Distance | E (Kcal/mol) |
|---|---|---|---|---|---|---|---|---|---|---|---|
1VLK | |||||||||||
 1 | -4.66 | -5.21 | 1.49 | 8.97 | -93.34 | -9.32 | -23.14 | GLY61 | π-π | 2.76 | -0.5 |
 2 | -6.13 | -6.41 | 1.69 | 89.26 | -112.64 | -8.73 | -23.67 | GLY61 | H-donor | 2.90 | -1.1 |
 3 | -5.79 | -6.52 | 1.33 | 58.30 | -123.27 | -10.42 | -29.50 | GLY58 | H-donor | 2.96 | -0.9 |
TYR59 | H-donor | 3.03 | -0.8 | ||||||||
CYS62 | H-acceptor | 3.06 | -2.4 | ||||||||
 4 | -5.89 | -6.83 | 1.57 | 54.20 | -63.46 | -10.69 | -33.65 | PHE15 ASP13 | H-donor H-donor | 2.88 2.94 | -1.8 -1.6 |
1A3Q | |||||||||||
 1 | -6.15 | -6.75 | 1.27 | 11.49 | -111.71 | -14.05 | -35.09 | Lys283 | π-π | 2.76 | -0.5 |
 2 | -2.49 | -7.43 | 1.10 | 208.93 | -122.80 | -11.50 | 34.45 | Lys283 | π-π | 2.90 | -0.6 |
 3 | -3.42 | -8.12 | 1.62 | 157.69 | -156.48 | -11.90 | 26.80 | Lys283 | H-donor | 2.96 | -0.8 |
 4 | -8.12 | -8.80 | 1.21 | 57.64 | -93.83 | -16.24 | -49.02 | Ser70 | H-donor | 2.68 | -0.5 |
2NVH | |||||||||||
 1 | -5.14 | -6.42 | 1.29 | 8.68 | -98.04 | -12.88 | -26.62 | GLU25 PHE133 | H-donor H-π | 2.23 2.98 | -1.4 -0.5 |
 2 | -5.01 | -6.80 | 1.01 | 77.53 | -137.22 | -10.60 | -24.39 | GLU25 LYS74 LYS77 | H-donor H-acceptor H-acceptor | 2.91 2.29 2.37 | -2.7 -0.5 -0.7 |
 3 | -5.43 | -7.19 | 1.33 | 66.30 | -148.91 | -10.26 | -25.28 | GLU25 | H-π | 2.23 | -0.5 |
 4 | -6.28 | -7.57 | 1.18 | 57.01 | -107.40 | -10.28 | -37.55 | LYS74 ASP75 | H-donor H-acceptor | 3.24 2.94 | -0.5 -3 |
1CX2 | |||||||||||
 1 | -5.89 | -8.55 | 1.80 | 18.67 | -28.93 | -14.55 | -23.26 | TYR355 | H-acceptor | 3.73 | -0.1 |
 2 | -11.15 | -8.67 | 1.01 | 235.79 | -61.44 | -10.15 | 29.09 | ARG120 TYR355 | H-acceptor H-acceptor | 2.72 2.82 | -0.5 -2 |
 3 | -12.20 | -8.79 | 1.57 | 238.29 | -47.70 | -10.91 | 49.76 | TYR355 | H-acceptor | 2.73 | -1.1 |
 4 | -10.41 | -8.92 | 1.13 | 109.65 | -17.23 | -10.69 | -8.35 | Ser530 TYR355 | H-donor H-acceptor | 2.93 2.7 | -1.4 -1.8 |
Ref.1 | -8.36 | -8.25 | 1.16 | 89.13 | -15.36 | -8.65 | -9.48 | ARG120 | H-acceptor | 1.5 | -2.69 |
1P9M | |||||||||||
 1 | -5.21 | -7.48 | 1.86 | 20.29 | -119.92 | -4.69 | -17.18 | Arg168 | H-acceptor | 2.91 | -2.5 |
 2 | -6.41 | -7.98 | 1.80 | 71.47 | -121.35 | -6.56 | -34.99 | Lys66 | H-acceptor | 2.14 | -0.5 |
 3 | -6.52 | -8.47 | 1.04 | 55.47 | -139.93 | -5.97 | -38.11 | Cys192 Lys66 | H-donor H-acceptor | 2.62 2.12 | -0.7 -0.6 |
 4 | -6.83 | -8.97 | 1.46 | 55.56 | -71.64 | -1.62 | -43.46 | SER137 ALA58 PHE134 PHE134 | H-donor H-acceptor H-π H-π | 3.52 3.9 4.15 | -0.8 -0.5 -0.8 -0.7 |