TABLE 1.
Summary of MAO activities and BBB permeability prediction.
| Compounds | MW (g/mol) | MAO a IC50 (μM) a | MAO B IC50 (μM) a | BBB Ligand Express® | Log (BB) Biovia ADMET b |
|---|---|---|---|---|---|
| Harmane | 182 | 0.05 ± 0.03 | >100 | 0.955 | High |
| Norharmane | 168 | 1.05 ± 0.36 | 9.27 ± 5.8 | 0.990 | High |
| TIQ | 133 | 33.04 ± 7.56 | 50.25 ± 9.99 | 0.996 | High |
| TMN | 200 | 1.14 ± 0.74 | 7.14 ± 2.29 | 0.912 | High |
| Clorgyline | 272 | 0.01 ± 0.01 | 3.93 ± 1.00 | 1.000 | Very high |
| Pargyline | 159 | 1.84 ± 0.79 | 1.07 ± 0.48 | 1.000 | Very high |
a
Data are presented in mean ± SEM.
b
Low < -0.52; medium = -0.52 to 0; high = 0 to 0.7; very high = > 0.7.
Abbreviations: ADMET = absorption, distribution, metabolism, excretion, and toxicity; BB = blood brain; BBB = blood-brain barrier; MAO = monoamine oxidase; MW = molecular weight; TIQ = 1.2,3,4-tetrahydroisoquinoline; TMN = 2,3,6-trimethyl-1,4-naphthoquinone.