Table 4.
Target Predictions of the Neuroprotective Phytochemicals Used for AD, PD, and MS Treatments using Molinspiration Webserver.
| Compound Names | Molinspiration | Reported Target |
|||||
|---|---|---|---|---|---|---|---|
| GPCR ligand | Ion Channel Modulator | Kinase Inhibitor | Nuclear Receptor Ligand | Protease Inhibitor | Enzyme Inhibitor | ||
| Curcumin | −0.06 | −0.20 | −0.26 | 0.12 | −0.14 | 0.08 | ERK1/2 and p38 MAPK IL-1β, IL-6, and TNF-α NO, PGE2 PPARγ, NF-κB |
| Aromatic-turmerone | −0.68 | −0.46 | −1.36 | −0.14 | −0.80 | −0.25 | NF−κB, JNK, and p38 MAPK iNOS, COX-2, NO, PGE2, NF-κB, TNF-α, IL-1β, IL-,6MCP-1 |
| Resveratrol | −0.20 | 0.02 | −0.20 | 0.01 | −0.41 | 0.02 | mPGES-1 NF-κB, STAT1, STAT3, TNF-α, IL-6 |
| Pterostilbene | −0.13 | −0.06 | −0.12 | 0.08 | −0.33 | 0.01 | NLRP3, NO TNF,-α, IL-6, IL-1β |
| Sulforaphane | −0.35 | −0.59 | −1.98 | −0.84 | −0.72 | 0.44 | JNK/AP-1/NF-κB Nrf2/HO-1, IL-1β, TNF-α |
| Epigallocatechin-3-gallate | 0.16 | 0.02 | 0.06 | 0.33 | 0.13 | 0.25 | iNOS and NO TNFα, IL-1β, IL-6, COX-2 |
| Andrographolide | 0.32 | 0.17 | −0.01 | 0.94 | 0.26 | 0.81 | Nrf2/Keap1-, NF-κB, TNF-α, iNOS, COX-2 JNK-MAPK |
| Paeoniflorin | 0.24 | 0.16 | −0.03 | 0.15 | 0.14 | 0.44 | TNF-α, IL-1β, and IL-6, NF-κB TGF-β1, mTOR, PI3K/Akt |
| β-caryophyllene | −0.34 | 0.28 | −0.78 | 0.13 | −0.60 | 0.19 | IL-10 and Arg-1, L-1β, TNF-α, PGE2. iNOS, NO CB2R, PPARγ |
| Oridonin | 0.1 | 0.27 | −0.19 | 0.73 | 0.08 | 0.53 | NO, iNOS, IL-1β, IL-6 |
| Dihydromyricetin | 0.09 | 0.03 | 0.01 | 0.27 | 0.08 | 0.32 | TLR4/NF-κB, AMPK, SIRT1, NLRP3 |
| 4-O-methylhonokiol | 0.04 | −0.00 | −0.09 | 0.29 | −0.23 | 0.06 | NF-κB |
| Silibinin | 0.07 | −0.05 | 0.01 | 0.16 | 0.02 | 0.23 | MAPKs |
| Hesperidin | −0.01 | −0.59 | −0.36 | −0.20 | −0.00 | 0.06 | iNOS, NO, TNF-α, IL-1β AKT/GSK-3β iNOS, NF-κB, TNF-α, IL-1β, IL-4, IL-6, COX-2 |
| Triptolide | 0.11 | 0.09 | −0.43 | 0.4 | 0.24 | 0.86 | TNF-α, IL-1β, MAPKs p3,8, ERK1/2, and JNK |
| Eriodictyol | 0.07 | −0.20 | −0.22 | 0.46 | −0.09 | 0.21 | TLR4, MAPKs, PI3K/Akt, SIRT1, NF-κB |
| Xanthoceraside | −3.77 | −3.85 | −3.90 | −3.82 | −3.74 | −3.71 | IL-1β and TNF-α, MAPK, NF-κB |
| Piperlongumine | 0.21 | −0.03 | −0.07 | −0.08 | −0.05 | 0.08 | NF-κB |
| Esculen-toside A | −3.50 | −3.71 | −3.73 | −3.63 | −3.16 | −3.36 | TNF-κB, MAPKs, NLRP3 iNOS, COX-2, TNF-α MAPKs |
| Quercetin | −0.06 | −0.19 | 0.28 | 0.36 | −0.25 | 0.28 | NO, NF-κB |
| Apigenin | −0.07 | −0.09 | 0.18 | 0.34 | −0.25 | 0.26 | IFN-γ |
| Capsaicin | 0.03 | −0.01 | −0.28 | 0.01 | −0.02 | 0.07 | CNTFRα CD206 TNF-α and IL-1β |
| α-asarone | −0.71 | −0.43 | −0.72 | −0.47 | −0.97 | −0.39 | NF-κB IL (NADPH) oxidase-2 (NOX2)/NF-κB tyrosine kinase (SRC)/ERK PGE2, COX-2, NO, iNOS IL-6, IL-1β, and TNF-α |
| Galangin | −0.13 | −0.21 | 0.19 | 0.28 | −0.32 | 0.28 | TNF-α and IL-1β |
| Biochanin A | −0.23 | −0.59 | −0.07 | 0.23 | −0.66 | 0.07 | TNF-α and IL-1β |
| Baicalein | −0.12 | −0.18 | 0.19 | 0.17 | −0.35 | 0.26 | TNF-α and IL-6 NLRP3/caspase-1/GSDMD |
| Apocynin | −1.01 | −0.54 | −1.22 | −1.04 | −1.31 | −0.59 | STAT1 and NF-κB |
| α-Mangostin | −0.01 | −0.12 | −0.10 | 0.45 | −0.19 | 0.39 | NF-κB IL-6 and COX-2 |
| Myricetin | −0.06 | −0.18 | 0.28 | 0.32 | −0.20 | 0.3 | MAPK and NF-κB |
| Myricitrin | −0.02 | −0.08 | 0.08 | 0.14 | −0.06 | 0.38 | TNF-α |
| Icariin | −0.41 | −1.25 | −0.75 | −0.59 | −0.34 | −0.36 | TNF- α, IL-1β and NO, NF-κB |
| Nobiletin | −0.13 | −0.04 | 0.09 | 0 | −0.22 | 0.11 | TNF- α, IL-1β and NO, NF-κB |
| Tenuigenin | 0.13 | −0.22 | −0.22 | 0.67 | 0.13 | 0.45 | NLRP3 pro-IL-1β, and IL-1β |
| Tanshinone I | −0.34 | −0.27 | −0.09 | −0.01 | −0.62 | −0.08 | TNF-α, IL-10 IL-6, IL-1β |
| Salvianolic acid B | −0.66 | −1.88 | −1.52 | −1.13 | −0.54 | −1.05 | TNF-α, IL-1β, NO |
| Licochalcone E | −0.13 | −0.20 | −0.37 | 0.27 | −0.23 | −0.03 | Nrf2/ARE- |
| Licochalcone A | −0.05 | −0.03 | −0.21 | 0.18 | −0.25 | 0.1 | ERK1/2 and NF-κB p65 |
| Isobavachalcone | 0.15 | 0.06 | −0.17 | 0.44 | 0.02 | 0.38 | NF-κB, TNF-α, IL-6, IL-1β, and IL-10 |
| Macelignan | 0 | −0.04 | −0.10 | −0.04 | −0.07 | 0.05 | MAPKs and NF-kB, PPAR-γ |
| Ginsenoside Rg1 | −1.34 | −2.52 | −2.34 | −1.94 | −0.92 | −1.36 | NF-κB and MAPK |
| Tripchlorolide | 0.17 | 0.24 | −0.41 | 0.51 | 0.36 | 0.7 | TNF-α, IL-1β, NO, iNOS, PGE2, and COX-2 |
| Triptolide | 0.11 | 0.09 | −0.43 | 0.4 | 0.24 | 0.86 | NO, iNOS, TNF-α and IL-1β |
| Naringin | 0.11 | −0.40 | −0.24 | 0.04 | 0.09 | 0.24 | IL-1β, TNF-α |
| Cannabidiol | 0.35 | −0.14 | −0.48 | 0.38 | −0.19 | 0.33 | TNF- α, IFN-γ, IL-17 |
| Dimethyl fumarate | −1.22 | −0.64 | −1.57 | −1.14 | −1.11 | −0.66 | IGF-1, MRC1 TNF- α, IL-12 |
| 3H-1,2-dithiole-3-thione | −4.02 | −4.01 | −4.03 | −4.03 | −4.01 | −3.67 | IFN-γ and IL-17 |
| Baicalin | −0.12 | −0.18 | 0.19 | 0.17 | −0.35 | 0.26 | IFN-γ, IL-4 STAT/NF-κB |
| Matrine | 0.21 | −0.10 | −0.60 | −0.88 | 0.07 | 0.06 | HSPB5, IL-1β |
| Oleanolic Acid | 0.28 | −0.06 | −0.40 | 0.77 | 0.15 | 0.65 | IFN-γ, TNF-α IL-10 |
| Astragaloside IV | −1.17 | −2.43 | −2.13 | −1.76 | −0.86 | −1.23 | iNOS, IFN-γ, TNF-α and IL-6 |
| Glycyrrhizin | −1.78 | −3.09 | −3.09 | −2.36 | −1.26 | −1.93 | TNF-α, IFN-γ IL-17A, IL-6 TGF-β1, IL-4 |
| 18β-Glycyrrhetinic Acid | 0.24 | −0.09 | −0.59 | 0.79 | 0.21 | 0.7 | MAPK, TNF- α and IL-1β |
| Carnosol | 0.52 | 0.13 | −0.26 | 0.51 | −0.08 | 0.37 | iNOS ARG-1 NO and TNF-α |
| Tanshinone IIA | −0.08 | 0.06 | −0.23 | 0.22 | −0.62 | 0.08 | IL-17 and IL-23 |