Table 5 The details of Protein − Ligand Interaction (PLI) of the complexes of finally Selected Compounds and RpsA Protein
S.no | Compound ID | Ligand | Receptor | Interaction | Distance | Energy (Kcal/mol) |
|---|---|---|---|---|---|---|
1. | NPC6836 | O 21 O 25 O 7 O 9 O 9 O 18 | OE2 Glu 318 O Arg 356 NH1 Arg 357 NH1 Arg 357 NH2 Arg 357 NZ Lys 303 | H-donor H-donor H-acceptor H-acceptor H-acceptor H-acceptor | 3.19 2.87 3.17 3.27 3.34 3.11 | -1.0 -1.4 -1.5 -1.4 -1.1 -2.1 |
2. | NPC227485 | O 10 O 28 O 29 O 10 O 21 C 27 | O Arg 356 OE1 Glu 318 OE2 Glu 318 NH1 Arg 357 NZ Lys 303 6-ring Phe 310 | H-donor H-donor H-donor H-acceptor H-acceptor H-pi | 2.88 2.83 3.00 3.04 3.11 3.79 | -1.7 − 3.0 -3.5 -0.8 -0.7 -0.5 |
3. | NPC227980 | O 29 O 31 O 13 O 23 6-ring | O Glu 318 OE2 Glu 318 NH1 Arg 357 NZ Lys 303 CB Arg 356 | H-donor H-donor H-acceptor H-acceptor Pi-H | 3.10 3.24 3.07 3.17 4.52 | -0.6 -1.1 -3.0 -1.0 -0.6 |
4. | SANC00619 | O 29 O 35 O 33 C 23 | OE2 Glu 318 O Arg 356 CA Arg 357 6-ring Phe 310 | H-donor H-donor H-acceptor H-pi | 2.85 2.66 3.41 3.91 | -12.2 -8.0 -0.6 -0.5 |
5. | Zrl15 | N 11 N 12 N 11 S6 S6 | O Glu318 OE2 Glu 318 O Arg 356 NH1 NH2 | H-donor H-donor H-donor H-acceptor H-acceptor | 3.08 2.68 3.49 3.58 3.19 | -2.2 -4.9 -0.9 -1.5 -3.6 |