Study on the Pharmacological Mechanism of Icariin for the Treatment of Alzheimer’s Disease Based on Network Pharmacology and Molecular Docking Techniques
Abstract
:1. Introduction
2. Materials and Methods
2.1. Prediction of Relevant Targets of AD and Epimedium Components
2.2. Protein–Protein Interaction (PPI) Data
2.3. GO and KEGG Pathway Enrichment Analysis
2.4. Molecular Docking
3. Results
3.1. Physicochemical Properties and Pharmacokinetic Information of Icariin
3.2. Potential Targets of ICA for AD
3.3. Potential Target PPI Networks
3.4. Results of GO Analysis and KEGG Metabolic Pathway Enrichment Analysis
3.5. Construction of the Compound-Target-Pathway-Disease Pharmacology Network for Compound ICA
3.6. Molecular Docking Validation of Core Targets and Active Compounds
4. Discussion
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Physicochemical Property | Medicinal Chemistry | Absorption | Metabolism | ||||
---|---|---|---|---|---|---|---|
Molecular Weight (MW) | 676.240 | QED | 0.140 | Caco-2 Permeability | −6.178 | CYP1A2 inhibitor | --- |
Volume | 644.667 | SAscore | 4.912 | MDCK Permeability | 7.7 × 10−5 | CYP1A2 substrate | --- |
Density | 1.049 | Fsp3 | 0.485 | Pgp-inhibitor | --- | CYP2C19 inhibitor | --- |
nHA | 15 | MCE-18 | 122.694 | Pgp-substrate | +++ | CYP2C19 substrate | -- |
nHD | 8 | NPscore | 1.959 | HIA | ++ | CYP2C9 inhibitor | --- |
nRot | 9 | Lipinski Rule | Rejected | F20% | --- | CYP2C9 substrate | + |
nRing | 5 | Pfizer Rule | Accepted | F30% | +++ | CYP2D6 inhibitor | --- |
MaxRing | 10 | GSK Rule | Rejected | CYP2D6 substrate | -- | ||
nHet | 15 | Golden Triangle | Rejected | CYP3A4 inhibitor | --- | ||
fChar | 0 | PAINS | 0 alert(s) | CYP3A4 substrate | --- | ||
nRig | 31 | ALARM NMR Rule | 2 alert(s) | Distribution | Excretion | ||
Flexibility | 0.290 | BMS Rule | 1 alert(s) | PPB | 64.816% | CL | 1.757 |
Stereo Centers | 10 | Chelator Rule | 0 alert(s) | VD | 0.772 | T1/2 | 0.109 |
TPSA | 238.200 | BBB Penetration | -- | ||||
logS | −3.781 | Fu | 24.984% | ||||
logP | 1.587 | ||||||
logD | 2.066 |
Classification | Target | Shorthand | Prediction | Probability |
---|---|---|---|---|
Organ toxicity | Hepatotoxicity | dili | Inactive | 0.74 |
Toxicity end points | Carcinogenicity | carcino | Inactive | 0.83 |
Toxicity end points | Immunotoxicity | immuno | Active | 0.98 |
Toxicity end points | Mutagenicity | mutagen | Inactive | 0.70 |
Toxicity end points | Cytotoxicity | cyto | Inactive | 0.61 |
Tox21-Nuclear receptor signaling pathways | Aryl hydrocarbon Receptor (AhR) | nr_ahr | Inactive | 0.73 |
Tox21-Nuclear receptor signaling pathways | Androgen Receptor (AR) | nr_ar | Inactive | 0.97 |
Tox21-Nuclear receptor signaling pathways | Androgen Receptor Ligand Binding Domain (AR-LBD) | nr_ar_lbd | Inactive | 0.97 |
Tox21-Nuclear receptor signaling pathways | Aromatase | nr_aromatase | Inactive | 0.85 |
Tox21-Nuclear receptor signaling pathways | Estrogen Receptor Alpha (ER) | nr_er | Inactive | 0.88 |
Tox21-Nuclear receptor signaling pathways | Estrogen Receptor Ligand Binding Domain (ER-LBD) | nr_er_lbd | Inactive | 0.99 |
Tox21-Nuclear receptor signaling pathways | Peroxisome Proliferator Activated Receptor Gamma (PPAR-Gamma) | nr_ppar_gamma | Inactive | 0.95 |
Tox21-Stress response pathways | Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element (nrf2/ARE) | sr_are | Inactive | 0.89 |
Tox21-Stress response pathways | Heat shock factor response element (HSE) | sr_hse | Inactive | 0.89 |
Tox21-Stress response pathways | Mitochondrial Membrane Potential (MMP) | sr_mmp | Inactive | 0.84 |
Tox21-Stress response pathways | Phosphoprotein (Tumor Suppressor) p53 | sr_p53 | Inactive | 0.73 |
Tox21-Stress response pathways | ATPase family AAA domain-containing protein 5 (ATAD5) | sr_atad5 | Inactive | 0.97 |
Gene Symbol | Degree | Betweenness | Closeness | Eigenvector | Information | LAC | Network |
---|---|---|---|---|---|---|---|
MAPK3 | 28 | 1213.18 | 0.26 | 0.34 | 3.35 | 6.71 | 18.45 |
AKT1 | 22 | 371.72 | 0.25 | 0.29 | 3.26 | 6.36 | 14.02 |
HSP90AA1 | 19 | 810.08 | 0.25 | 0.23 | 3.19 | 4.53 | 8.41 |
ESR1 | 19 | 557.74 | 0.25 | 0.24 | 3.19 | 5.68 | 11.20 |
RELA | 19 | 398.36 | 0.25 | 0.26 | 3.19 | 6.63 | 12.23 |
TP53 | 18 | 776.05 | 0.25 | 0.21 | 3.16 | 3.89 | 8.48 |
STAT3 | 17 | 229.70 | 0.24 | 0.25 | 3.14 | 6.35 | 9.86 |
IL2 | 14 | 63.35 | 0.24 | 0.22 | 3.03 | 6.29 | 8.73 |
NFKB1 | 13 | 165.17 | 0.23 | 0.18 | 2.99 | 4.92 | 6.70 |
LCK | 13 | 48.24 | 0.24 | 0.21 | 2.99 | 6.31 | 8.17 |
JUN | 13 | 309.10 | 0.24 | 0.20 | 2.99 | 6.00 | 7.71 |
MAPK14 | 12 | 33.53 | 0.23 | 0.22 | 2.94 | 7.17 | 8.25 |
EGFR | 11 | 252.93 | 0.24 | 0.15 | 2.89 | 3.45 | 4.26 |
ADRBK1 | 10 | 923.55 | 0.23 | 0.05 | 2.83 | 1.00 | 4.22 |
PRKCD | 10 | 248.02 | 0.24 | 0.15 | 2.83 | 3.00 | 3.42 |
PRKCA | 10 | 202.93 | 0.24 | 0.14 | 2.83 | 3.60 | 4.21 |
PRKCZ | 10 | 13.82 | 0.22 | 0.15 | 2.83 | 5.00 | 5.92 |
HIF-1 | BNIP3 | PINK1 | Parkin | |
---|---|---|---|---|
Icariin | −8.0 | −7.6 | −8.1 | −8.2 |
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Wang, D.; Zheng, J.; Sun, X.; Xie, L.; Yang, Y. Study on the Pharmacological Mechanism of Icariin for the Treatment of Alzheimer’s Disease Based on Network Pharmacology and Molecular Docking Techniques. Metabolites 2024, 14, 1. https://doi.org/10.3390/metabo14010001
Wang D, Zheng J, Sun X, Xie L, Yang Y. Study on the Pharmacological Mechanism of Icariin for the Treatment of Alzheimer’s Disease Based on Network Pharmacology and Molecular Docking Techniques. Metabolites. 2024; 14(1):1. https://doi.org/10.3390/metabo14010001
Chicago/Turabian StyleWang, Dongwei, Jilong Zheng, Xingsheng Sun, Liuwei Xie, and Yang Yang. 2024. "Study on the Pharmacological Mechanism of Icariin for the Treatment of Alzheimer’s Disease Based on Network Pharmacology and Molecular Docking Techniques" Metabolites 14, no. 1: 1. https://doi.org/10.3390/metabo14010001