Table 4 Docking study of the most abundant compounds in the C. verum bark EO against AChE
Compound | Gold score | Residues | Interactions |
|---|---|---|---|
δ-Cadinene | 60.89 | Leu289 | Alkyl |
| Â | Â | Trp286 | Alkyl |
| Â | Â | Trp286 | Alkyl |
| Â | Â | Trp286 | Pi-Alkyl |
| Â | Â | Phe338 | Alkyl |
| Â | Â | Tyr341 | Pi-Sigma |
| Â | Â | Tyr341 | Alkyl |
t-Cadinol | 66.84 | Tyr72 | Alkyl |
| Â | Â | Tyr72 | Pi-Alkyl |
| Â | Â | Tyr124 | Pi-Alkyl |
| Â | Â | Tyr341 | H-Bonding |
| Â | Â | Tyr341 | Alkyl |
| Â | Â | Tyr341 | Alkyl |
| Â | Â | Tyr341 | Pi-Alkyl |
| Â | Â | Trp286 | Pi-Alkyl |
| Â | Â | Trp286 | Alkyl |
| Â | Â | Phe338 | Alkyl |
| Â | Â | Phe338 | Alkyl |
| Â | Â | Val294 | Alkyl |
(E)-Cinnamaldehyde | 46.97 | Tyr72 | H-Bonding |
| Â | Â | Phe297 | Pi-Pi Stacked |
| Â | Â | Trp286 | Pi-Pi Stacked |
| Â | Â | Tyr341 | Pi-Pi Stacked |
Cinnamaldehyde dimethyl acetal | 56.76 | Phe297 | Pi-Pi Stacked |
| Â | Â | Phe338 | H-Bonding |
| Â | Â | Tyr341 | Pi-Pi Stacked |
(E)-Cinnamic acid | 52.02 | Trp86 | Pi-Pi Stacked |
| Â | Â | Asp74 | H-Bonding |
| Â | Â | Tyr337 | H-Bonding |
| Â | Â | Tyr341 | H-Bonding |
| Â | Â | Tyr341 | H-Bonding |
α-Copaene | 54.85 | Trp86 | Pi-Alkyl |
| Â | Â | Trp86 | Pi-Alkyl |
| Â | Â | Trp86 | Pi-Alkyl |
| Â | Â | Trp86 | Pi-Alkyl |
| Â | Â | Tyr337 | Pi-Alkyl |
| Â | Â | Tyr337 | Pi-Alkyl |
| Â | Â | Tyr337 | Pi-Alkyl |
| Â | Â | Phe338 | Pi-Alkyl |
| Â | Â | Phe338 | Pi-Alkyl |
| Â | Â | Tyr341 | Pi-Alkyl |
| Â | Â | Tyr341 | Pi-Alkyl |
| Â | Â | His447 | Pi-Alkyl |
| Â | Â | His447 | Pi-Alkyl |
α-Muurolene | 63.23 | Trp86 | Pi-Sigma |
| Â | Â | Trp86 | Pi-Alkyl |
| Â | Â | Trp86 | Pi-Alkyl |
| Â | Â | Tyr337 | Pi-Sigma |
| Â | Â | Tyr337 | Pi-Alkyl |
| Â | Â | Tyr341 | Pi-Alkyl |
| Â | Â | Tyr341 | Pi-Alkyl |
| Â | Â | Phe338 | Pi-Alkyl |
| Â | Â | His447 | Pi-Alkyl |
| Â | Â | His447 | Pi-Alkyl |