Table 3 Binding free energy of reported histidine kinase inhibitors with transmembrane histidine kinase, types of interactions, and interacting amino acid residues obtained through molecular docking
SN | HK inhibitors | PubChem CID | Binding energy (Kcal/mol) | Type of interactions | Interacting residues |
|---|---|---|---|---|---|
1 | Waldiomycin | CID: 72197554 | -8.5 | Conventional hydrogen bond, carbon hydrogen bond, Unfavorable acceptor-acceptor, pi-alkyl | Tyr265, Arg268, Gln465, Asp468, Leu472, Lys473, Val474, Asp475, Ile476 |
2 | Luteolin | CID: 5280445 | -8.1 | Conventional hydrogen bond, Unfavorable donor-donor, Unfavorable acceptor-acceptor, pi-cation, pi-anion, pi-alkyl | Asp325, Ile391, Asp394, Lys398, Gly457 |
3 | LED209 | CID: 3421033 | -6.8 | Attractive charge, Conventional hydrogen bond, pi-anion, pi-sigma, pi-alkyl | Glu279, Arg442, Arg447, Ala454, Gly455, Leu456 |
4 | Maprotiline | CID: 4011 | -5.7 | pi-anion, pi-alkyl, alkyl | Met390, Asp394 |
5 | Xanthoangelol B | CID: 10409180 | -5.2 | Conventional hydrogen bond, pi-sigma, pi-alkyl | Ile433, Asp468, Val474, Ile476 |