Table 2.
Two-dimensional structure, free binding energy, docking scores, number of hydrogen bond and interactive residues of best 23 ligands (from Lib-A: A-1 to A-8; Lib-B: B-9 to B-14 and Lib-C: C-15 to C-23) with target protein structure of SARS CoV-2.
| S/No | Life chemicals ID | 2D structures | ΔD structures ID | Docking
score (kcal/mol) |
NHB | H-bond interactive residues Chain A | ||
|---|---|---|---|---|---|---|---|---|
| Glide | iDock | AutoDock Vina | ||||||
| A-1 | F0015-0201 |  |
–60.87 | –8.817 | –10.46 | –8.5 | 3 | GLU166 GLY143 CYS145 |
| A-2 | F0265-1326 |  |
–64.79 | –8.799 | –7.68 | –7.00 | 4 | LEU141 GLY143 CYS145 GLU166 |
| A-3 | F1641-0167 |  |
–51.52 | –8.446 | –8.35 | –7.3 | 3 | GLY143 SER144 CYS145 |
| A-4 | F1011-1885 |  |
–51.51 | –8.31 | –8.08 | –7.6 | 5 | HIS164 LEU141 GLY143 SER144 CYS145 |
| A-5 | F0886-0045 |  |
–67.95 | –8.148 | –8.70 | –6.5 | 4 | GLY143 SER144 CYS145 HIS41 |
| A-6 | F2711-0202 |  |
–56.93 | –8.113 | –8.63 | –7.6 | 4 | LEU141 GLY143 CYS145 GLU166 |
| A-7 | F1057-0056 |  |
–61.60 | –8.093 | –8.16 | –7.1 | 4 | LEU141 GLY143 CYS145 GLU166 |
| A-8 | F0452-4293 |  |
–44.90 | –8.008 | –8.24 | –7.3 | 4 | GLY143 SER144 CYS145 ARG188 |
| B-9 | F2679-0163 |  |
–61.37 | –10.75 | –10.29 | –9.2 | 4 | LEU141 GLY143 CYS145 GLU166 |
| B-10 | F6355-0442 |  |
–59.75 | –9.38 | –8.61 | –7.6 | 4 | GLU166(x2) CYS145 GLY143 |
| B-11 | F0648-0053 |  |
–68.78 | –8.99 | –9.09 | –8.5 | 4 | GLN192 GLU166 CYS145 GLY143 |
| B-12 | F0648-0756 |  |
–63.03 | –8.584 | –8.81 | –8.1 | 4 | GLY143 SER144 CYS145 GLU166 |
| B-13 | F0612-0047 |  |
–56.87 | –8.56 | –7.93 | –6.8 | 4 | GLY143 SER144 CYS145 GLU166 |
| B-14 | F2644-0465 |  |
–62.56 | –8.46 | –8.50 | –7.6 | 5 | THR190 GLN192 GLY143 SER144 CYS145 |
| C-15 | 8250 |  |
–63.70 | –9.795 | –7.94 | –7.5 | 4 | THR190 GLY43 SER144 CYS145 |
| C-16 | 7017 |  |
–55.29 | –8.986 | –9.32 | –8.3 | 5 | GLU166(x2) GLN189 CYS145 SER144 |
| C-17 | 5804 |  |
–58.71 | –8.672 | –8.37 | –7.4 | 7 | THR190 GLU166 LEU141 GLY143 CYS145 THR26(x2) |
| C-18 | 8396 |  |
–63.62 | –8.402 | –9.12 | –7.8 | 6 | THR26(x2) CYS145 GLY143 LEU141 GLU166 |
| C-19 | 5510 |  |
–65.92 | –8.4 | –8.61 | –7.2 | 5 | GLU166(x2) HIE41 ASN142 THR26 |
| C-20 | 728 |  |
–58.57 | –8.388 | –8.49 | –7.5 | 3 | GLY143 CYS145 THR26 |
| C-21 | 7018 |  |
–48.74 | –8.369 | –8.86 | –7.9 | 4 | ARG188 CYS145 SER144 GLY143 |
| C-22 | 2676 |  |
–64.03 | –8.358 | –8.71 | –8.1 | 3 | CYS145 SER144 GLY143 |
| C-23 | 8489 |  |
–62.32 | –8.212 | –9.67 | –8.1 | 5 | LEU141 CYS145 THR26(x2) GLU166 |