Table 5.
Overview of virtual and experimental results obtained from compounds 1–16 on the targets AChE, HRV, and CB2. Virtual predictions: white background, virtual hit; grey grey background, background virtual non hit. Experimental results: – no activity; + weak activity; ++ medium activity; +++ high activity; empty fields: activity not determined.
| No | Compounds | AChE | HRV | CB2 |
|---|---|---|---|---|
| 1 | Arborinine | +++ | +++ | − |
| 2 | Daphnoretin methyl ether | − | + | |
| 3 | Rutamarin | − | cytotoxic | +++ |
| 4 | Isoimperatorin | − | ||
| 5 | Psoralen | − | ||
| 6 | Bergapten | − | ||
| 7 | 8-Methoxypsoralen | − | ||
| 8 | S-Ribalinine | − | + | − |
| 9 | Isoplatydesmine | ++ | − | |
| 10 | Edulinine | − | − | |
| 11 | Norgraveoline | ++ | − | |
| 12 | 7-Methoxycoumarin | − | ||
| 13 | 6,7,8-Trimethoxycoumarin | + | ++ | |
| 14 | Methyl 3-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)- propanoate |
- | -15 | 3-(4-Hydroxy-3,5-di-methoxyphenyl) oxirane-2- carboxylate |
| 16 | Methyl 3-(6-hydroxy-7-methoxybenzofuran-5-yl) propanoate |
- | + |
AChE inhibition: +++, IC50 < 50 μM; ++, 50–200 μM; +, 200–500 μM; −, > 500 μM.
Anti-HRV activity: +++, IC50 < 10 μM; ++, 10–20 μM; +, 20–100 μM; −, > 100 μM.
CB2 affinity: +++, Ki < 10 μM; −, > 100 μM.