Table 3 Metabolism prediction of ART-THY hybrids, parental and control compounds
Compound name | CYP450 inhibition | CYP450 substrate | ||||
|---|---|---|---|---|---|---|
CYP2C19 | CYP2C9 | CYP2D6 | CYP3A4 | CYP2D6 | CYP3A4 | |
Parental ligands | ||||||
ART | No | Inhibitor | No | Inhibitor | No | Substrate |
ARA | No | Inhibitor | No | Inhibitor | No | Substrate |
THY | Inhibitor | Inhibitor | No | Inhibitor | No | Substrate |
Artemisinin–thymoquinone hybrids | ||||||
T1 | Inhibitor | Inhibitor | No | Inhibitor | No | Substrate |
T2 | Inhibitor | Inhibitor | No | Inhibitor | No | Substrate |
T3 | Inhibitor | Inhibitor | No | Inhibitor | No | Substrate |
T4 | No | Inhibitor | No | Inhibitor | No | Substrate |
T5 | Inhibitor | Inhibitor | No | Inhibitor | No | Substrate |
T6 | No | Inhibitor | No | Inhibitor | No | Substrate |
T7 | No | Inhibitor | No | Inhibitor | No | Substrate |
Control-ligands | ||||||
ANK | No | No | No | No | No | Weakly |
AZT | No | No | Inhibitor | Inhibitor | Weakly | Substrate |
BRT | No | No | No | No | No | Substrate |
CLQ | No | No | Inhibitor | No | Substrate | Substrate |
RDS | No | No | No | Inhibitor | No | Weakly |