Table 2 Binding free energy of docked antibiotics with transmembrane histidine kinase, types of interactions, and interacting amino acid residues
S.N | Antibiotics | PubChem CID | Binding energy (Kcal/mol) | Type of interactions | Interacting residues |
|---|---|---|---|---|---|
1. | Tetracycline | CID: 54675776 |  − 8.4 | Conventional hydrogen bond, pi-alkyl | His278, Glu279, Phe440, Arg447, Arg442, Leu456 |
2. | Levofloxacin | CID: 149096 |  − 8.1 | Conventional hydrogen bond, carbon hydrogen bond, halogen (Fluorine), pi-cation, alkyl, pi-alkyl | Glu279, His314, Arg318, Phe440, Arg442, Ala454, Leu456 |
3. | Kanamycin | CID: 6032 |  − 7.3 | Conventional hydrogen bond | Glu279, His314, Phe440, Arg447, Arg449, Ala454, Gly455, |
4. | Oxacillin | CID:6196 |  − 6.8 | Carbon hydrogen bond, pi-cation, alkyl, pi-alkyl | His314, Arg318, Arg442, Arg447, Ala454, Leu456 |
5. | Benzylpenicillin | CID: 5904 |  − 6.8 | Conventional hydrogen bond, pi-donor hydrogen bond, pi-sigma | Arg268, Gln269, Gln333, Gln465 |
6. | Pirlimycin | CID:157385 |  − 6.5 | Conventional hydrogen bond, pi-donor hydrogen bond, alkyl, pi-alkyl | Tyr265, Arg268, Leu336, Gln340 |
7. | Erythromycin | CID:12560 |  − 6.4 | Conventional hydrogen bond, carbon hydrogen bond, Unfavorable acceptor-acceptor | Arg361, Asp394 |
8. | Clindamycin | CID: 446598 |  − 6.4 | Conventional hydrogen bond, carbon hydrogen bond, pi-sulfur, pi-alkyl | Glu279, His314, Arg318, Arg442, Arg447 |