Table 6 Docking study of the most abundant compounds in the C. verum bark EO against BACE1
Compound | Gold score | Residues | Interactions |
|---|---|---|---|
δ-Cadinene | 47.55 | Tyr71 | Pi-Alkyl |
| Â | Â | Tyr71 | Pi-Alkyl |
| Â | Â | Phe108 | Pi-Alkyl |
| Â | Â | Trp115 | Pi-Alkyl |
t-Cadinol | 42.14 | Tyr71 | Pi-Alkyl |
| Â | Â | Tyr71 | Pi-Alkyl |
| Â | Â | Gln73 | H-Bonding |
(E)-Cinnamaldehyde | 38.09 | Tyr71 | H-Bonding |
| Â | Â | Ile118 | Pi-Alkyl |
Cinnamaldehyde dimethyl acetal | 43.77 | Trp71 Asp228 | Pi-Pi Stacked H-Bonding |
(E)-Cinnamic acid | 46.22 | Thr72 | H-Bonding |
| Â | Â | Tyr71 | Pi-Pi Stacked |
| Â | Â | Ile126 | Pi-Alkyl |
α-Copaene | 44.32 | Leu30 | Alkyl |
| Â | Â | Tyr71 | Alkyl |
| Â | Â | Tyr71 | Alkyl |
| Â | Â | Tyr71 | Alkyl |
| Â | Â | Phe108 | Pi-Alkyl |
| Â | Â | Phe108 | Pi-Alkyl |
| Â | Â | Phe108 | Pi-Alkyl |
| Â | Â | Trp115 | Alkyl |
α-Muurolene | 42.45 | Trp71 | Pi-Alkyl |
| Â | Â | Trp71 | Alkyl |
| Â | Â | Trp71 | Alkyl |
| Â | Â | Trp71 | Alkyl |
| Â | Â | Trp198 | Alkyl |
| Â | Â | Ile226 | Alkyl |