Table 5. Molecular Docking Results of Thiazide and Thiazide-Like Diureticsa.
| pharmacodynamics |
metabolism |
distribution |
excretion | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| ligand | NCC | NKCC | BK | CA1 | CA2 | CA4 | CYP3A4 | mEH | albumin | α1Glycp1 | OAT1 |
| ligand B30 (reference ligand) | 4.82 | ||||||||||
| ethoxzolamide (reference ligand) | 28.25 | ||||||||||
| methazolamide (reference ligand) | 58.46 | ||||||||||
| dorzolamide (reference ligand) | 38.40 | ||||||||||
| inhibitor PK9 (reference ligand) | 125,419 | ||||||||||
| bendroflumethiazide | 4.89 | 5.26 | 0.88 | 0.59 | 0.08 | 2.10 | 0.02 | 0.80 | 0.12 | 0.22 | 0.14 |
| chlorthalidone | 7.23 | 9.95 | 0.56 | 0.09 | 0.14 | 1.33 | 0.03 | 2.39 | 0.17 | 0.67 | 0.28 |
| indapamide | 7.26 | 6.10 | 0.48 | 0.11 | 0.80 | 5.63 | 0.03 | 1.04 | 1.07 | 0.12 | 0.57 |
| losartan | 7.27 | 3.85 | 2.99 | 0.78 | 3.22 | 0.08 | 1.49 | 1.03 | 2.86 | ||
| valsartan | 2.13 | 1.28 | 0.94 | 0.13 | 1.03 | 1.41 | 0.44 | 2.42 | |||
| nifedipine | 3.54 | 1.48 | 0.15 | 4.02 | 2.27 | 1.46 | |||||
| amlodipine | 9.13 | 0.54 | 4.14 | 3.97 | |||||||
| ramipril | 7.15 | 5.94 | 0.49 | 9.35 | 0.16 | 2.51 | 2.27 | 0.50 | 1.51 | ||
| enalapril | 2.77 | 1.57 | 7.07 | 1.21 | 6.87 | 0.41 | 0.99 | 4.46 | |||
| lisinopril | 6.20 | 3.50 | 0.87 | 2.63 | 0.89 | 1.84 | 4.08 | ||||
| mitraphylline | 7.02 | 0.87 | 0.84 | 4.01 | 0.01 | 2.45 | 0.96 | 0.07 | 0.35 | ||
| 8-hydroxytricetin 7-glucuronide | 8.02 | 2.36 | 2.32 | 0.36 | 1.30 | 1.64 | 0.03 | 0.20 | 0.08 | 1.12 | 0.75 |
| oleanolic acid | 8.36 | 8.61 | 0.44 | 0.34 | 0.02 | 5.85 | 0.0003 | 0.02 | 0.04 | 0.06 | 0.35 |
| verbascoside | 9.95 | 2.40 | 1.62 | 1.28 | 1.56 | 5.50 | 0.02 | 0.66 | 0.11 | 1.42 | 0.08 |
| rutin | 2.76 | 2.60 | 8.03 | 1.43 | 2.19 | 0.02 | 1.22 | 0.09 | 0.34 | 0.18 | |
| corilagin | 6.95 | 8.65 | 3.54 | 0.47 | 4.95 | 0.03 | 1.81 | 0.49 | 0.21 | 0.93 | |
| reserpine | 8.35 | 1.26 | 7.28 | 1.98 | 2.24 | 1.80 | 1.22 | ||||
| vincamine | 1.19 | 1.14 | 0.07 | 8.32 | 7.33 | 0.81 | 2.46 | ||||
| coreximine | 5.20 | 2.41 | 4.15 | 7.01 | 0.18 | 1.30 | 1.74 | 2.22 | 1.30 | ||
| kaempferol | 6.37 | 3.20 | 1.72 | 5.56 | 0.97 | 0.92 | 0.49 | 0.78 | 2.20 | ||
| quercitrin | 7.74 | 9.59 | 0.37 | 2.81 | 0.04 | 1.97 | 1.62 | 0.28 | 0.08 | ||
| apigenin | 8.32 | 4.54 | 1.85 | 3.77 | 0.52 | 0.93 | 0.42 | 0.79 | 2.42 | ||
| astragalin | 8.89 | 0.71 | 0.98 | 0.09 | 3.44 | 0.41 | 1.33 | 0.37 | |||
| aucubin | 2.69 | 7.26 | 7.94 | 3.39 | 6.43 | ||||||
| adenosine | 6.84 | 8.28 | 8.02 | 9.99 | |||||||
| caffeic acid | 7.44 | 6.62 | 1.42 | ||||||||
| tryptophan | 9.13 | 4.70 | 9.24 | ||||||||
| subaphyllin | 5.62 | ||||||||||
| estragole | 5.85 | ||||||||||
| α-linolenic acid | 9.13 | ||||||||||
a
Binding affinities are presented as dissociation constants (Kd) in μM. Dissociation constants of reference ligands of corresponding proteins and selected antihypertensive drugs are also presented.