Table 3.
Docking S-scores of the native ligands (self-docking) and the best ten hits docked from the filtered Drug data bank database against hIDO1 and hTDO2.
| Item | Drug name | S Score (Kcal/mol) | Reason for exclusion | Pharmacological class | |
|---|---|---|---|---|---|
| hIDO1 | hTDO2 | ||||
| 1 | Native_1: (1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl) imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea) | − 7.96 | N/A | N/A | NA |
| 2 | Native_2: ((3S)-3-(5-fluoro-1H-indol-3-yl) pyrrolidine-2,5-dione) | N/A | − 7.07 | N/A | NA |
| 3 | Trovafloxacin | − 5.32 | − 7.36 | Withdrawn | Fourth-generation fluoroquinolone antibiotic |
| 4 | Vilazodone | − 9.04 | − 8.57 | CNS side effects | Antidepressant serotonin partial agonist reuptake inhibitor (SPARI) |
| 5 | Pitavastatin | − 7.54 | − 6.38 | Passed | Antilipemic inhibiting HMG-CoA reductase |
| 6 | Dasabuvir | − 8.17 | − 8.35 | Potential side effects | Direct Acting Antiviral (DAA) non-nucleoside NS5B inhibitor |
| 7 | Ranolazine | − 7.32 | − 7.71 | Lack of Essential interactions in both enzymes | Second-line antianginal in stable coronary artery disease |
| 8 | Acetophenazine | − 8.19 | − 7.91 | Lack of Essential interactions in hTDO2 | Antipsychotic postsynaptic D1 and D2 receptors blocker |
| 9 | Dasatinib | − 7.02 | − 8.40 | Lack of Essential interactions in both enzymes | Anticancer BCR- ABL kinase inhibitor for management of CML and ALL |
| 10 | Gefitinib | − 7.34 | − 7.53 | Lack of Essential interactions in both enzymes | Anticancer EGFR selective inhibitor |
| 11 | Apixaban | − 8.40 | − 8.57 | Lack of Essential interactions in hTDO2 | anticoagulant reversible direct inhibitor of factor Xa |
| 12 | Nefazodone | − 8.71 | − 8.06 | Lack of Essential interactions in both enzymes | Antidepressent Serotonin antagonist and reuptake inhibitor (SARI) |