TABLE 1.
Predicted ADMET scores of the antimicrobial peptides.
| Category | Property (unit) | ACAP-IV | ACAP-V | ACAP-II | ACAP-VI | ACAP-VII | ACAP-I | ACAP-III | Myxinidin | Inference/references range |
|---|---|---|---|---|---|---|---|---|---|---|
| Absorption | HIA/Human Intestinal Absorption (%) | 0.959 | 0.977 | 0.981 | 0.984 | 0.986 | 0.992 | 0.995 | 0.997 | HIA>0.3: HIA Positive, HIA<0.3: HIA Negative |
| Papp/Caco-2 permeability (cm/s) | −6.879 | −8.103 | −7.431 | −7.535 | −6.790 | −7.479 | −8.372 | −7.629 | Optimal: Higher than -5.15 | |
| Distribution | VD/Volume Distribution (L/Kg) | 0.480 | 0.431 | 0.478 | 0.426 | 0.359 | 0.450 | 0.370 | 0.601 | Optimal: 0.04–20L/Kg |
| BBB/Blood brain barrier penetration (%) | 0.024 | 0.048 | 0.041 | 0.055 | 0.014 | 0.042 | 0.042 | 0.036 | BBB≥0.1: BBB Positive, BBB<0.1: BBB Negative | |
| PPB/Plasma protein binding (%) | 18.546 | 9.850 | 15.764 | 13.936 | 25.372 | 16.507 | 19.747 | 22.250 | PPB<90%: Optimal; PPB>90%: Low Therapeutic Index | |
| Metabolism | CYP1A2-Inhibitor | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | >0.5: An inhibitor; <0.5: Non inhibitor |
| CYP1A2-Substrate | 0.002 | 0.000 | 0.000 | 0.001 | 0.000 | 0.000 | 0.000 | 0.002 | >0.5: A substrate; <0.5: Non substrate | |
| CYP3A4-Inhibitor | 0.056 | 0.004 | 0.011 | 0.016 | 0.003 | 0.009 | 0.001 | 0.025 | >0.5: An inhibitor; <0.5: Non inhibitor | |
| CYP3A4-Substrate | 0.006 | 0.001 | 0.000 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 | >0.5: A substrate; <0.5: Non substrate | |
| Excretion | CL/Clearance (ml/min/Kg) | 1.584 | 1.059 | 1.004 | 1.319 | 1.066 | 0.925 | 0.372 | 1.256 | High: >15 ml/min/kg; Moderate: 5–15 ml/min/kg; Low: <5 ml/min/kg |
| T1/2/Half-life (H) | 0.934 | 0.830 | 0.869 | 0.828 | 0.742 | 0.870 | 0.876 | 0 | Long half-life: >3 h; Short half-life: <3 h | |
| Toxicity | hERG blockers | 0.010 | 0.001 | 0.003 | 0.007 | 0.005 | 0.003 | 0.000 | 0.005 | >0.5: Blocker; <0.5: Non blocker |
| DILI/Drug Induced Liver Injury | 0.009 | 0.002 | 0.001 | 0.002 | 0.000 | 0.001 | 0.005 | 0.006 | >0.5: Toxic to liver; <0.5: Non-toxic to liver | |
| AMES (Ames mutagenicity) | 0.007 | 0.004 | 0.005 | 0.003 | 0.002 | 0.004 | 0.003 | 0.003 | >0.5: Positive; <0.5: Negative | |
| Carcinogenicity | 0.011 | 0.005 | 0.012 | 0.002 | 0.030 | 0.011 | 0.001 | 0.062 | >0.5: Carcinogen; <0.5: Non Carcinogen | |
| Skin sensitization | 0.104 | 0.236 | 0.230 | 0.093 | 0.098 | 0.105 | 0.299 | 0.186 | >0.5: Sensitizer; <0.5: Non sensitizer |
ACAP, African catfish antimicrobial peptides; hERG, Human ether ago-go gene; CYP, cytochrome P450.