Table 2.
Predicted targets involved in the metabolism of the four FDA-approved PI drugs and selected phytochemical compounds from COA®-Fs herbal medicine.
| Compound Name | SWISSPREDICTION |
SWISSADME |
||
|---|---|---|---|---|
| Enzymes | Transporters | Enzymes | Transporters | |
| ATV | Renin, Cathepsin D, Pepsin A-5, Cathepsin E, Napsin-A, CYP3A4, Gastricsin | NP | CYP3A4 | P-glycoprotein |
| SQV | Thromboxane-A synthase, Renin, CYP3A4 | D (2), D (4) dopamine receptors, Substance-K receptor, Substance-P receptor, Neuromedin-K receptor, Oxytocin receptor, Mu-type opioid receptor | CYP3A4 | P-glycoprotein |
| LPV | Renin, Cathepsin D, Napsin-A, Beta-secretase 1, Beta-secretase 2, Gastricsin | Potassium voltage-gated (ion channel), | CYP3A4, CYP2C19 | P-glycoprotein |
| DRV | CYPP3A4, Thromboxane-A synthase, CYPP3A5, CYP3A7, CYP3A43, Renin, Cathepsin D | C-C chemokine receptor type 1–8, CX3C chemokine receptor 1, | CYP3A4 | P-glycoprotein |
| EGCG | PEX, 67 kDa matrix metalloproteinase-9, 14, 15, Beta-secretase 1, 2, Tyrosyl-DNA phosphodiesterase 1, 6-phosphogluconate dehydrogenase, decarboxylating, Telomerase reverse transcriptase, Dihydrofolate reductase, Dihydrofolate reductase | Potassium voltage-gated channel subfamily H member 2 | NP | NP |
| K7G | Tyrosyl-DNA phosphodiesterase 1, Xanthine dehydrogenase/oxidase, Aldehyde oxidase, Aldo-keto reductase family 1, Aldose reductase, Lysine-specific demethylase 4A, Lysine-specific demethylase 4A, 4B, 4C | Adenosine receptor A1, Alpha-2A, 2C, 2B, Muscle blind-like protein 1 | NP | NP |
| EGA | Cytidine deaminase, Thymidine kinase, Adenosine deaminase, Thymidine phosphorylase, Histone deacetylase 1–3, Adenosyl homocysteinase, Putative adenosyl homocysteinase 2, Carbonic anhydrase 1, 2, 3, 12 | NP | CYP1A2 | NP |
| LUT | 22 kDa interstitial collagenase, CYP1A2, PEX, Stromelysin-1, 67 kDa matrix metalloproteinase-9, Aldose reductase | NP | CYP1A2, CYP2D6, CYP3A4 | NP |
| GER | Squalene monooxygenase, Tyrosyl-DNA phosphodiesterase 1, Muscle blind-like protein 1, Muscle blind-like protein 2 and 3, DNA topoisomerase 1, Tyrosine-protein phosphatase non-receptor type 2 | Multidrug resistance protein 1 (P-glycoprotein) | CYP3A4, CYP2C9 | NP |
| CHD | Androgen receptor, CYPP19A1, Estrogen receptor, Estrogen receptor beta, Oxysterols receptor LXR-beta, Oxysterols receptor LXR-alpha, Tyrosyl-DNA phosphodiesterase 1, Tyrosine-protein phosphatase non-receptor type 1 and 2, M-phase inducer phosphatase 1, Lanosterol 14-alpha demethylase, 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Sodium-dependent noradrenaline transporter | CYP2C9 | NP |
| APG | Aldo-keto reductase family 1, CYP1A2, Cyclin-dependent kinase 1, Microtubule-associated protein tau, CYP19A1, Cyclin-dependent kinase 4, Estradiol 17-beta-dehydrogenase 1, Aldose reductase, Casein kinase II subunit alpha | Estrogen receptor, Adenosine receptor A2a | CYP1A2, CYP2D6, CYP3A4 | NP |
| FST | Cyclin-dependent kinase 1, Arachidonate 5-lipoxygenase, Microtubule-associated protein tau, Cyclin-dependent kinase 4, Arachidonate 15-lipoxygenase, Xanthine dehydrogenase/oxidase | NP | CYP1A2, CYP2D6, CYP3A4 | NP |
| NGN | CYPP450 1A2, CYPP450 19A1, Estradiol 17-beta-dehydrogenase 1, Carbonyl reductase [NADPH] 1, Cytochrome P450 1B1, Tyrosyl-DNA phosphodiesterase 1, CYP1A1, Retinol dehydrogenase 8, Carbonyl reductase [NADPH] 3, Adenosine receptor A1 | Multidrug resistance-associated protein 1 (P-glycoprotein), Estrogen receptor | CYP1A2 CYP3A4 | P-glycoprotein |
| BIT | Tyrosyl-DNA phosphodiesterase 1, Microtubule-associated protein tau, Carbonic anhydrase 1–9, Indoleamine 2,3-dioxygenase 1 and 2, Quinone oxidoreductase, Carbonic anhydrase 5B (mitochondrial), Indoleamine 2, 3-dioxygenase 1 | Transient receptor potential cation channel subfamily A member 1, Sodium-dependent serotonin transporter | NP | NP |
| GA | Carbonic anhydrase 12, Carbonic anhydrase 1–9, Tyrosyl-DNA phosphodiesterase 1, Carbonic anhydrase 5B and 5A, FAD-linked sulfhydryl oxidase ALR | NP | CYP3A4 | NP |
| STG | Androgen receptor, Tyrosyl-DNA phosphodiesterase 1, CYP19A1, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, Lanosterol 14-alpha demethylase, Oxysterols receptor LXR-beta, Oxysterols receptor LXR-alpha | Low-density lipoprotein receptor, Very low-density lipoprotein receptor, Estrogen receptor, Estrogen receptor beta, Sodium-dependent noradrenaline transporter | CYP2C9 | NP |
| IST | Aldo-keto reductase family 1 member B10, Aldose reductase, Corticosteroid 11-beta-dehydrogenase isozyme 1, Hydroxysteroid 11-beta-dehydrogenase 1-like protein, M-phase inducer phosphatase 1, M-phase inducer phosphatase 2, Alcohol dehydrogenase [NADP (+)], 1,5-anhydro-D-fructose reductase, UDP-glucuronosyltransferase | NP | CYP2C9 | P-glycoprotein |
| LNT | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, Lanosterol 14-alpha demethylase, Cytochrome P450 19A1, Tyrosyl-DNA phosphodiesterase 1 | Androgen receptor, Oxysterols receptor LXR-beta, Sodium-dependent noradrenaline transporter, Sodium-dependent serotonin transporter, Sodium-dependent dopamine transporter, Estrogen receptor, Sodium- and chloride-dependent neutral and basic amino acid transporter B (0+) | NP | NP |
| PTA | Tyrosyl-DNA phosphodiesterase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, Microtubule-associated protein tau, Carbonic anhydrase 1, 2, 3, 4, 5A, 5B, 6, 7, 9, 13, Carbonic anhydrase 12, | Gamma-secretase C-terminal fragment 59 | NP | NP |
KEY: NP means Non predicted.