Table 2.
To analyze preclinical drug testing of four different natural compounds
| Ligands properties | BDNF variant (V66M)/Vitamin D3 | BDNF variant (V66M)/Curcumin | BDNF variant (V66M)/Vitamin C | BDNF variant (V66M)/Quercetin |
|---|---|---|---|---|
| Physiochemical properties | – | – | – | – |
| Molecular weight g/mol | 384.64 g/mol | 368.38 g/mol | 176.12 g/mol | 302.24 g/mol |
| Number of heavy atoms | 28 | 27 | 12 | 22 |
| Hydrogen bond acceptor | 11 | 6 | 6 | 3 |
| Hydrogen bond donor | 1 | 2 | 4 | 5 |
| Rotatable bonds | 6 | 8 | 2 | 1 |
| Fractional Csp3 | 0.78 | 0.14 | 0.50 | 0 |
| Molar refractivity | 125.04 | 102.80 | 35.12 | 78.03 |
| TPSA | 20.23 Å2 | 93.06 Å2 | 107.22 | 131.36 Å2 |
| Drug solubility | ||||
| Log S | 0.20 | − 3.94 | 0.23 | − 3.16 |
| Druglikness | ||||
| Lipinski | No | No | No | Yes |
| Bioviablity score | 0.08 | 0.55 | 0.55 | 0.59 |
| Pharmacodynamics | ||||
| Human intestinal absorption (probability) | No | High | High | High |
| Blood brain barrier (probability) | No | No | No | No |
| CYP450 2D6 | No | No | No | No |
| Log Kp (skin (permeate) | − 6.3 cm/s2 | − 6.28 cm/s | − 8.54 cm/s | − 7.05 cm/s |
| Medicinal chemistry | ||||
| PAINS | 0 alert | 0 alert | 0 alert | 1 alert |
| Brenk | 0 alert | 2 alerts | 0 alert | 1 alert |
| Leadlikness | No | Yes | No | Yes |