Table 5 Binding affinities and interactions of etoxazole with selected macromolecules.
From: Alleviatory efficacy of achillea millefolium L. in etoxazole-mediated toxicity in allium cepa L
Macromolecule | Free energy of binding (kcal/mol) | Inhibition constant (Ki) | Hydrogen bond interactions | Hydrophobic interactions |
|---|---|---|---|---|
Tubulin alpha-1B chain | −7.95 | 1.49 µM | ALA12 GLN11 | ALA12 (x2) TYR224 |
Tubulin beta chain | −6.43 | 19.35 µM | HIS227(x2) | PHE270 HIS227 (x2) ALA231 (x2) LEU228 LEU215 PRO358 ARG359 |
DNA topoisomerase I | −7.38 | 3.89 µM | ALA489 ARG488 | ALA489 ARG488 LYS587 (x3) ARG590 ALA586 |
DNA topoisomerase II | −7.16 | 5.65 µM | ASN770 ARG929 ARG929 GLU854 | LYS723 |
Glutamate-1-semialdehyde aminotransferase | −7.27 | 4.69 µM | GLY121 LYS271 (x2) | VAL245 TYR148 PRO67 (x2) LYS271 |
Protochlorophyllide reductase | −8.75 | 385.67 nM | VAL14 THR226 GLY13 VAL223 | TYR219 (x2) PHE229 (x2) CYS222 VAL223 VAL14 ALA88 LEU228 |
