Table 1. List of the drugs tested in this study.
| Drug | Chemical component identifier | Rank | No. of potential proteins | CASc number | Plasma concentratione | |||
| Kinnings et al. | This study | Kinnings et al. | This study | (mg/L) | ||||
| H+Sa | S onlyb | |||||||
| Isotretinoin | REA | 1 | 1 | 98 | 14 | 81 | 4759-48-2 | 0.3–0.5 [29] |
| Levothyroxine | T44 | 2 | 2 | 63 | 14 | 73 | 25416-65-3 | 4.4–6.4 [30] |
| Methotrexate | MT1+MTX | 3 | 2 | 48 | 10 | 73 | 133073-73-1 | 0.3–6.4 [31] |
| Estradiol | EST | 4 | 5 | 38 | 10 | 63 | 50-28-2 | 3.5–10 E-5 [32] |
| Rifampin | RFP | 5 | 24 | 34 | 6 | 24 | 13292-46-1 | 8.0–11.1 [33] |
| 4-hydroxytamoxifend | OHT | 6 | 4 | 33 | 10 | 66 | 68392-35-8 | 4.0–73 E-4 [14] |
| Amantadine | 308 | 7 | 57 | 32 | 0 | 12 | 665-66-7 | 0–1.65 [34] |
| Raloxifene | RAL | 8 | 7 | 28 | 10 | 53 | 82640-04-8 | 3.0–11 E-4 [35] |
| Propofol | PFL | 9 | 48 | 24 | 3 | 15 | 2078-54-8 | 1.9 [36] |
| Indinavir | MK1 | 10 | 16 | 23 | 2 | 31 | 150378-17-9 | 0.02–7.1 [37] |
| Ritonavir | RIT | 11 | 22 | 22 | 7 | 25 | 155213-67-5 | 13.4–33.3 [38] |
| Darunavir | 017 | 11 | 6 | 22 | 5 | 54 | 206361-99-1 | 1.8–12.9 [39] |
| Lopinavir | AB1 | 11 | 39 | 22 | 4 | 18 | 192725-17-0 | 3.6–8.9 [40] |
| Penicillamine | LEI | 14 | 26 | 20 | 5 | 23 | 52-67-5 | 0.6–1.0 [41] |
| Nelfinavir | 1UN | 14 | 45 | 20 | 3 | 16 | 159989-65-8 | 0.1–11.7 [42] |
| Dexamethasone | DEX | 15 | 10 | 2 | 32 | 50-02-2 | 1.2–8.4 E-3 [43] | |
| Fluconazole | TPF | >100 | NA | NA | 3 | 86386-73-4 | 1.9–6.7 E-3 [44] | |
| Trimethoprim | TOP+TRR | 30 | NA | NA | 21 | 738-70-5 | 4.0–10.5 E-3 [45] | |
| Cytarabine | AR3+CTN | 75 | NA | NA | 6 | 147-94-4 | 0.9–5.5 [46] | |
| Spironolactone | SNL | 26 | 3 | 2 | 23 | 52-01-7 | 0.1–0.6 [47] | |
| Indomethacin | IMN | 13 | 10 | 3 | 33 | 53-86-1 | 2.6–3.1 [48] | |
| Liothyronine | T3 | 33 | 3 | 1 | 20 | 6893-02-3 | 3.0–7.0 E-6 [49] | |
| Progesterone | STR | 24 | 3 | 2 | 24 | 57-83-0 | 0.2–11.4 [50] | |
| Tamoxifen | CTX | >100 | NA | NA | 1 | 10540-29-1 | 0.16–0.49 [26] | |
Ranking was based on homology-based structural predictions and experimentally determined structures of MTB proteins.
Ranking was based solely on experimentally determined structures of MTB proteins.
Chemical Abstracts Service.
4-hydroxytamoxifen is not an FDA-approved human drug.
Plasma concentrations of a drug may vary significantly between experiments because of biological variations and differences in dosing scheme, experimental design, and drug-detection technology. For simplicity, here we selected only one reference for each drug. For hormone replacement therapies (e.g., estradiol, levothyroxine, liothyronine, and progesterone), the plasma concentration may indicate the concentration of the hormone of interest with or without administration of the therapy. Also, concentrations in the reference studies may have been reported in units other than mg/L (e.g., nmol/L). In such cases, the units were converted to mg/L.