Table 5 Binding affinities and interactions of esfenvalerate with selected macromolecules.
From: Multifaceted investigation of esfenvalerate-induced toxicity on Allium cepa L.
Macromolecule | Free energy of binding (kcal/mol) | Inhibition constant (Ki) | Hydrogen bond interactions | Distance (Å) | Hydrophobic interactions |
|---|---|---|---|---|---|
Tubulin alpha-1B chain | − 8.17 | 1.03 uM | THR179 | 2.75 | GLN11 |
ALA12 | 3.25 | ILE171 (× 2) | |||
TYR224 (× 2) | |||||
ALA12 (× 3) | |||||
ALA99 | |||||
Tubulin beta chain | − 7.47 | 3.35 uM | – | – | ALA18 (× 2) |
PHE81 | |||||
VAL76 (× 2) | |||||
PRO80 | |||||
LYS19 | |||||
DNA topoisomerase I | − 6.40 | 20.36 uM | ASN491 (× 2) | 2.10 | ALA489 (× 2) |
ARG488 | 2.08 | ALA586 (× 2) | |||
3.03 | LYS587 (× 2) | ||||
ARG488 | |||||
LYS493 | |||||
LYS532 | |||||
DNA topoisomerase II | − 6.78 | 10.72 uM | THR767 | 1.90 | MET766 (× 2) |
ARG713 (× 2) | |||||
PRO724 (× 2) | |||||
Glutamate-1-semialdehyde aminotransferase 3 | − 7.53 | 3.02 uM | SER120 | 2.81 | VAL245 |
LYS271 | 3.24 | TYR148 | |||
PRO278 (× 2) | |||||
PRO67 | |||||
VAL279 (× 2) | |||||
Protochlorophyllide reductase | − 9.85 | 60.24 nM | TYR219 | 3.37 | VAL14 |
PRO220 | 2.74 | LEU139 | |||
TYR189 | 2.68 | LEU228 (× 2) | |||
LYS193 | |||||
LYS152 | |||||
ILE153 | |||||
ILE155 | |||||
LYS190 |
