Table 6.
Molecular docking profiles between antrocin and various targets.
| Interaction | CAMK4 | BNIP3 | TIPRL | TOMM70 | ATP6V1A |
|---|---|---|---|---|---|
| ΔG = (kcal/mol) | −6.70 | 5.80 | −6.60 | −6.80 | −5.90 |
| Conventional H-bonds |
THR291 (2.72 Å) HIS156 (1.92 Å) PRO220 (3.65 Å) |
THR208 (2.03 Å) SER173 (2.97 Å) PHE254 (3.78 Å) |
SER271 (2.40 Å) |
HIS96 (2.16 Å) | |
| π-alkyl | PRO220 | LEU169 PHE165 LEU162 |
ALA182 PRO194 LEU183 HIS179 |
PHE485 VAL518 |
TYR69 |
| π-sigma | HIS173 | ||||
| van der Waals forces | MET224 GLU221 THR290 PHE292 ALA153 |
SER172 LEU169 PHE161 ILE156 LEU166 |
PHE254 GLU256 PRO255 |
SER268 THR267 GLY521 THR484 GLU488 |
ASP99 GLN68 ALA100 GLU72 |