Table 4 Affinities of top-two screened natural compounds and reference Tetracycline with transmembrane histidine kinase (van der Waals and electrostatic forces, polar solvation, SASA, and binding free energy in kJ mol-1)
Compound name | van der Waals energy | Electrostatic energy | Polar solvation energy | SASA energy | Binding energy |
|---|---|---|---|---|---|
Tetracycline | -119.300 ± 14.228 | -33.794 ± 17.615 | 97.934 ± 27.452 | -12.538 ± 1.377 | -67.697 ± 12.920 |
ZINC000085569031 | -314.040 ± 17.840 | -5.482 ± 4.238 | 118.041 ± 17.386 | -28.655 ± 1.725 | -230.136 ± 20.754 |
ZINC000257435291 | -213.989 ± 20.278 | -23.553 ± 13.282 | 133.304 ± 38.984 | -21.424 ± 3.563 | -125.662 ± 42.584 |