A hybrid systems biology and systems pharmacology investigation of Zingerone’s effects on reconstructed human epidermal tissues

Egyptian Journal of Medical Human Genetics

Table 3 Structure activity relationships of similar compounds and their targets/enzymes

Compound	Structure	IC50 (nM) (BindingDB.org)	Target/enzyme from DrugBank and literature
Compound	Structure	IC50 (nM) (BindingDB.org)	Target	Enzyme
Nabumetone		> 5.00E + 4 Estrogen receptor	Prostaglandin G/H synthase 2 [123] [124] Prostaglandin G/H synthase 1 [125, 126]	Myeloperoxidase [127]
Masoprocol		> 5.00E + 4 Androgen receptor	Arachidonate 5-lipoxygenase [128] [129] Sex hormone-binding globulin [130]	Arachidonate 5-lipoxygenase [131]
Matairesinol		5.20E + 4 Testis-specific androgen-binding protein	Dehydrogenase/reductase SDR family member 4-like 2 [132]	N/A
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (Phloretin)		1.67E + 5 Topoisomerase I/II	HTH-type transcriptional regulator TtgR [132]	N/A
6-Paradol		> 3.00E + 4 Cytochrome P450 3A	Pain receptor [133]	COX1 [133] Capsaicin [133]
6-Shogaol		9.96E + 4 Cytochrome P450 2E1	Prostaglandin E [134] NF-κB [135]	Phase II genes expression enzymes [136]
6-Gingerol		1.29E + 5 Cyclooxygenase-1 (COX-1)	Cell growth regulatory proteins [135] NF-κB [135]	COX-2 [137] Extracellular signal-regulated kinases (ERK) [135]
Zingerone		1.53E + 5 Androgen Receptor	Peroxisome proliferator-activated receptor alpha [138]	Xanthine oxidase [8] Acetyl-CoA carboxylase [138] Acetyl-CoA synthetase [138]