Table 2 To analyze preclinical drug testing of four different natural compounds
From: Natural compound targeting BDNF V66M variant: insights from in silico docking and molecular analysis
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 | 384.64Â g/mol | 368.38Â g/mol | 176.12Â g/mol | 302.24Â 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 Ã…2 | 93.06 Ã…2 | 107.22 | 131.36 Ã…2 |
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 |