Table 5.
The binding energies and detailed docking interactions.
| Important Parameters |
The Gram-positive bacterium, Bacillus subtilis (6UF6) |
The gram-negative bacterium, Proteus Vulgaris (5HXW) |
||||
|---|---|---|---|---|---|---|
| H2L1 | H2L2 | Penicillin G (Control) | H2L1 | H2L2 | Ceftriaxone (Control) | |
| Binding Energy (Kcal/Mol) (Delta G) | −7.7 | −7.0 | −8.9 | −8.7 | −8.2 | −8.1 |
| Carbon hydrogen bonds | Gln219, His271. | Ile257, Gln258, | Asn253 | – | Arg315, Asp340, Gly437, | Gln278 |
| Conventional Hydrogen Bond | Asp256, | Arg215(2), Ser259, | Thr250 | Gln278 | Gln278 | Gln92, Gln99, Arg315 |
| Covalent bond | Thr99 | – | -- | Gln278, Ile413 | Gln278, Ile317 | |
| Alkyl Interaction | Val69, Val92, Ile257. | Ile88, Ile268, | Ala226 | Leu274, Ile317, Ala319, Val343, Ile345, Ile413, | Ile317, Pro342, Met440, Met411, | Met411 |
| Pi- Alkyl Interaction | Ile88, | Ile268, His267, | Val241, Phe251, Trp255 | Ala319, Phe341(2), Val343 | Phe96, Tyr97, Phe201, Phe301, Phe341, Pro342 | Pro342, Trp438 |
| Pi-sigma interaction | -- | -- | -- | Ile317, Val343 | Trp97 | -- |
| Pi-pi T- Shaped | -- | -- | -- | -- | Phe341, Trp438, | -- |
| Metal Acceptor Interaction | Val92, Thr99. | Ile88 | – | Ile317, Val343 | – | – |
| Unfavourable Donor-Donor | -- | -- | -- | -- | -- | Gly439 |