Table 2 Apparent interaction parameters of the FA and 5FU with Caspase-3
Ligand site | Binding site | Type of interaction | Distance of bond (Å) | Binding energy (Kcal/mol) | Total free binding energy (Kcal/mol) | |
|---|---|---|---|---|---|---|
FA | 6-Ring | Lys 278 | Arene-hydrogen (hydrophobic) | 4.11 | − 0.6 | − 4.56 |
O (13) | Lys 259 | Sidechain donor (hydrogen bond) | 3.11 | − 3.5 | ||
O (14) | Asn 263 | Sidechain acceptor (hydrogen bond) | 2.92 | − 2.4 | ||
5FU | 6-ring | Asn 263 | Arene-hydrogen (hydrophobic) | 4.22 | − 0.8 | − 3.78 |
O (6) | Lys 259 | Sidechain donor (hydrogen bond) | 2.94 | − 8 |