Network Pharmacology Study on Morus alba L. Leaves: Pivotal Functions of Bioactives on RAS Signaling Pathway and Its Associated Target Proteins against Gout
Abstract
:1. Introduction
2. Results
2.1. Physicochemical Properties of Potential Chemical Compositions from M. alba L. Leaves
2.2. Overlapping Target Proteins between SEA and STP Associated with 36 Compounds
2.3. Overlapping Target Proteins between Gout-Related Target Proteins and the 140 Overlapping Target Proteins
2.4. Protein-Protein Interaction from 60 Overlapping Target Proteins
2.5. The 17 Signaling Pathways and Finding of a Hub Signaling of M. alba L. Leaves against Gout
2.6. A Signaling Pathway-Target Protein-Bioactive Networks
2.7. MDT Results of 4 Target Proteins and 4 Compounds Related to RAS Signaling Pathway
2.8. Linearity of Standard γ-Tocopherol
2.9. The Identification of γ-Tocopherol from M. alba L. Leaves
2.10. Toxicological Properties of Selected Key Compounds
3. Discussion
4. Materials and Methods
4.1. Plant Material Collection and Classification
4.2. Plant Preparation, Extraction
4.3. GC-MS Condition
4.4. GC-MS Compounds in M. alba L. Leaves and Lipinski’s Rule
4.5. Target Proteins Associated with Bioactives or Gout
4.6. Network Construction of Overlapping Target Proteins and Identification of Rich Factor
4.7. A Signaling Pathway- Target Protein- Bioactive (S-T-B) Networks Construction
4.8. Bioactives Preparation for MDT on a Hub Signaling Pathway
4.9. Target Proteins Preparation for MDT
4.10. MDT of Bioactives on Target Proteins Associated with a Hub Signaling Pathway
4.11. Chemicals and Reagents for HPLC Analysis
4.12. Instrumentation and Chromatographic Conditions
4.13. Preparation of Standard Solution
4.14. Preparation of Plant Extraction for HPLC Analysis
4.15. Toxicological Properties Prediction by admetSAR
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
AGE-RAGE: | Advanced Glycation End Product- Receptor of Advanced Glycation End Product; |
AKT1: | AKT Serine/Threonine Kinase 1; |
AMPK: | AMP-activated protein kinase; |
APLN: | Apelin; |
APJ: | APLN receptor; |
AS: | Ankylosing Spondylitis; |
cAMP: | cyclic Adenosine MonoPhosphate; |
COX-2: | Cyclooxygenase-2; |
FcεRI: | Fc epsilon RI; |
FLS: | Fibroblast-Like Synoviocytes; |
FoxO: | Forkhead box O; |
GABAA: | γ-Aminobutyric acid type A; |
GC-MS: | Gas Chromatography—Mass Spectrum; |
GSEA: | Gene Set Enrichment Analysis; |
HIF-1: | Hypoxia Inducible Factor -1; |
HIF-1α: | Hypoxia Inducible Factor -1 Alpha; |
IL-1β: | Interleukin 1 beta; |
IL-17: | Interleukin-17; |
IL-RA: | Interleukin Receptor Antagonist; |
MDT: | Molecular Docking Test; |
M. alba: | Morus alba |
MSU: | Mono Sodium Urate; |
NKA: | Na+-K+-ATPase; |
NLRP3: | Nod-like receptor protein 3; |
NSAIDs: | Non-Steroidal Anti-Inflammatory Drugs; |
P2Y14R: | P2Y14 receptor; |
PPAR: | Peroxisome Proliferator-Activated Receptor; |
PPAR–γ: | Peroxisome Proliferator-Activated Receptor –Gamma; |
PPI: | Protein-Protein Interaction |
RAS: | Renin Angiotensin System; |
SMILES: | Simplified Molecular Input Line Entry System; |
S-T-B: | Signaling pathway- Target protein- Bioactive; |
STP: | SwissTargetPrediction; |
UA: | Uric Acid; |
VEGF: | Vascular Endothelial Growth Factor; |
Wnt: | Wingless-INT; |
XO: | Xanthine Oxidase |
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No. | Compound Name | Retention Time (min) | Area (%) | Pubchem ID | Pharmacological Activities (Reference) |
---|---|---|---|---|---|
1 | Propanal, 2,3-dihydroxy- | 3.702 | 0.16 | 751 | No activities [27] |
2 | 4-Oxopentyl formate | 4.298 | 0.45 | 536673 | No activities [27] |
3 | Piperazine, 2,5-dimethyl-, cis- | 4.52 | 0.34 | 7816 | No activities [27] |
4 | 2,3-Dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one | 4.779 | 3.14 | 119838 | Antioxidant [28] |
5 | 2-Vinyl-9-[.beta.-d-ribofuranosyl]hypoxanthine | 5.164 | 0.25 | 135493011 | No activities [27] |
6 | Thiocyanic acid, 2-propynyl ester | 5.471 | 3.94 | 123411 | Anticytotoxicity [29] |
7 | 2-Acetamidoacrylic acid | 6.471 | 0.47 | 79482 | No activities [27] |
8 | L-Cytidine | 7.125 | 16.32 | 122948 | No activities [27] |
9 | 6-Amino-1-.beta.-d-ribofuranosylimidazo[4 ,5-c]pyridin-4(5H)-one | 7.596 | 0.7 | 545638 | No activities [27] |
10 | Kinic acid | 7.904 | 12.09 | 1064 | Cox-2 inhibitor [27] |
11 | 2-t-Butyl-4-methyl-5-oxo-[1,3]dioxolane-4-carboxylic acid | 8.077 | 14.34 | 545703 | No activities [27] |
12 | 1-(4-Bromobutyl)-2-piperidinone | 8.404, 8.558, 8.750 | 5.15 | 536377 | No activities [27] |
13 | Palmitic acid | 8.914, 9.164 | 4.71 | 985 | Antibacterial [27] |
14 | Phytol | 9.471 | 2.49 | 145386 | Antitumor [30] |
15 | Linoleoyl chloride | 9.606 | 4.76 | 9817754 | Anti-arteriosclerosis [31] |
16 | Cholestane, 4,5-epoxy-, (4.α.,5.α.)- | 10.231 | 2.39 | 537014 | No activities [27] |
17 | Tricosanoic acid | 10.5 | 0.7 | 17085 | No activities [27] |
18 | 1,2,3,4-Tetrahydro-9-methyl-6-cyclohexyl-1-carbazolone | 10.712 | 0.36 | 535444 | No activities [27] |
19 | 1-Palmitoylglycerol | 10.923 | 3.57 | 14900 | No activities [27] |
20 | 2-Linoleoylglycerol (beta-Monolinolein) | 11.702 | 1.14 | 5365676 | Anti-breast cancer [32] |
21 | cis,cis,cis-7,10,13-Hexadecatrienal | 11.741 | 1.27 | 5367366 | Antibacterial [33] |
22 | Cholesteryl propionate | 11.808 | 1.44 | 313255 | No activities [27] |
23 | Curan-17-oic acid, 2,16-didehydro-20-hydroxy-19-oxo-, methyl ester | 12.241 | 0.43 | 550468 | Anti-yeast [34] |
24 | 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline | 13.818 | 0.12 | 1365597 | No activities [27] |
25 | γ-Tocopherol | 13.962 | 0.85 | 14986 | Antioxidant [35] |
26 | α-Tocopherol | 14.664 | 1.95 | 14985 | Antioxidant [35] |
27 | 4-Hydroxywarfarin | 15.991 | 0.52 | 54682146 | No activities [27] |
28 | Stigmasta-5,22-dien-3-ol | 16.279 | 0.82 | 6432745 | Antiviral [36] |
29 | Clionasterol | 17.096 | 5.48 | 457801 | Anticomplementary [37] |
30 | Epicholestrol | 17.779 | 0.36 | 304 | No activities [27] |
31 | 4-Dehydroxy-N-(4,5-methylenedioxy-2-nitrobenzylidene)tyramine | 17.846 | 0.25 | 610062 | Antibacterial [38] |
32 | Lupeol | 18.529 | 1.58 | 259846 | Anticancer, Antiviral [27] |
33 | Lanosterol acetate | 19 | 3.4 | 3036237 | No activities [27] |
34 | Dihydroagarofuran | 19.212 | 0.43 | 21593552 | Neuroprotective [39] |
35 | 2-Methyl-7-phenylindole | 19.721 | 0.3 | 610181 | Antibacterial [40] |
36 | Lupenyl acetate | 19.894 | 1.11 | 6432150 | Skin cell proliferation [41] |
No. | Compounds | Lipinski Rules | Lipinski’s Violations | Biavailability Score | TPSA(Å2) | |||
---|---|---|---|---|---|---|---|---|
MW | HBA | HBD | MLog P | |||||
<500 | <10 | ≤5 | ≤4.15 | ≤1 | >0.1 | <140 | ||
1 | Propanal, 2,3-dihydroxy- | 90.08 | 3 | 2 | −1.66 | 0 | 0.55 | 57.53 |
2 | 4-Oxopentyl formate | 130.14 | 3 | 0 | 0.28 | 0 | 0.55 | 43.37 |
3 | Piperazine, 2,5-dimethyl-, cis- | 114.19 | 2 | 2 | 0.21 | 0 | 0.55 | 24.06 |
4 | 2,3-Dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one | 144.13 | 4 | 2 | −1.77 | 0 | 0.85 | 66.76 |
5 | 2-Vinyl-9-[.beta.-d-ribofuranosyl]hypoxanthine | 294.26 | 7 | 4 | −1.77 | 0 | 0.55 | 133.49 |
6 | Thiocyanic acid, 2-propynyl ester | 97.14 | 1 | 0 | 1.98 | 0 | 0.55 | 44.45 |
7 | 2-Acetamidoacrylic acid | 129.11 | 3 | 2 | −0.63 | 0 | 0.85 | 66.40 |
8 | L-Cytidine | 243.22 | 6 | 4 | −2.29 | 0 | 0.55 | 130.83 |
9 | 6-Amino-1-.beta.-d-ribofuranosylimidazo[4,5-c]pyridin-4(5H)-one | 282.25 | 6 | 5 | −2.51 | 0 | 0.55 | 146.62 |
10 | Kinic acid | 192.17 | 6 | 5 | −2.14 | 0 | 0.56 | 118.22 |
11 | 2-t-Butyl-4-methyl-5-oxo-[1,3]dioxolane-4-carboxylic acid | 2012.2 | 5 | 1 | 0.43 | 0 | 0.85 | 72.83 |
12 | 1-(4-Bromobutyl)-2-piperidinone | 234.13 | 1 | 0 | 1.93 | 0 | 0.55 | 20.31 |
13 | Palmitic acid | 256.42 | 2 | 1 | 4.19 | 1 | 0.85 | 37.30 |
14 | Phytol | 296.53 | 1 | 1 | 5.25 | 1 | 0.55 | 20.23 |
15 | Linoleoyl chloride | 298.89 | 1 | 0 | 4.82 | 1 | 0.55 | 17.07 |
16 | Cholestane, 4,5-epoxy-, (4.α.,5.α.)- | 386.65 | 1 | 0 | 6.48 | 1 | 0.55 | 12.53 |
17 | Tricosanoic acid | 354.61 | 2 | 1 | 5.79 | 1 | 0.85 | 37.30 |
18 | 1,2,3,4-Tetrahydro-9-methyl-6-cyclohexyl-1-carbazolone | 281.39 | 1 | 1 | 3.51 | 0 | 0.55 | 22.00 |
19 | 1-Palmitoylglycerol | 330.5 | 4 | 2 | 3.18 | 0 | 0.55 | 66.76 |
20 | 2-Linoleoylglycerol (beta-Monolinolein) | 354.52 | 4 | 2 | 3.42 | 0 | 0.55 | 66.76 |
21 | cis,cis,cis-7,10,13-Hexadecatrienal | 234.38 | 1 | 0 | 4.01 | 0 | 0.55 | 17.07 |
22 | Cholesteryl propionate | 442.72 | 2 | 0 | 6.7 | 1 | 0.55 | 26.30 |
23 | Curan-17-oic acid, 2,16-didehydro-20-hydroxy-19-oxo-, methyl ester | 354.4 | 5 | 2 | 1.17 | 0 | 0.55 | 78.87 |
24 | 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline | 416.48 | 2 | 4 | 3.34 | 0 | 0.55 | 109.40 |
25 | γ-Tocopherol | 416.68 | 2 | 1 | 5.94 | 1 | 0.55 | 29.46 |
26 | α-Tocopherol | 430.71 | 2 | 1 | 6.14 | 1 | 0.55 | 29.46 |
27 | 4-Hydroxywarfarin | 324.33 | 5 | 2 | 1.95 | 0 | 0.55 | 87.74 |
28 | Stigmasta-5,22-dien-3-ol | 412.69 | 1 | 1 | 6.62 | 1 | 0.55 | 20.23 |
29 | Clionasterol | 414.71 | 1 | 1 | 6.73 | 1 | 0.55 | 20.23 |
30 | Epicholestrol | 386.65 | 1 | 1 | 6.34 | 1 | 0.55 | 20.23 |
31 | 4-Dehydroxy-N-(4,5-methylenedioxy-2-nitrobenzylidene)tyramine | 298.29 | 5 | 0 | 1.49 | 0 | 0.55 | 76.64 |
32 | Lupeol | 426.72 | 1 | 1 | 6.92 | 1 | 0.55 | 20.23 |
33 | Lanosterol acetate | 468.75 | 2 | 0 | 6.98 | 1 | 0.55 | 26.30 |
34 | Dihydroagarofuran | 222.37 | 1 | 0 | 3.81 | 0 | 0.55 | 9.23 |
35 | 2-Methyl-7-phenylindole | 207.27 | 0 | 1 | 3.32 | 0 | 0.55 | 15.79 |
36 | Lupenyl acetate | 468.75 | 2 | 0 | 7.08 | 1 | 0.55 | 26.30 |
No. | Gene Symbol | Degree | No. | Gene Symbol | Degree |
---|---|---|---|---|---|
1 | AKT1 | 31 | 31 | CYP17A1 | 6 |
2 | GAPDH | 30 | 32 | ADK | 5 |
3 | ESR1 | 18 | 33 | PLA2G4A | 5 |
4 | CCND1 | 14 | 34 | PLG | 5 |
5 | TLR4 | 14 | 35 | PNP | 5 |
6 | AR | 13 | 36 | SHH | 5 |
7 | CYP19A1 | 12 | 37 | SCD | 5 |
8 | ABCB1 | 10 | 38 | PRKCA | 4 |
9 | CNR1 | 10 | 39 | SPHK2 | 4 |
10 | PPARG | 10 | 40 | ACP1 | 3 |
11 | ADA | 9 | 41 | CA2 | 3 |
12 | HMGCR | 9 | 42 | DHODH | 3 |
13 | HSPA5 | 9 | 43 | EHMT2 | 3 |
14 | ADORA3 | 8 | 44 | GPBAR1 | 3 |
15 | HSPA8 | 8 | 45 | MIF | 3 |
16 | PARP1 | 8 | 46 | RARB | 3 |
17 | VDR | 8 | 47 | TYMP | 3 |
18 | CHEK | 7 | 48 | EHMT1 | 2 |
19 | DNMT3B | 7 | 49 | NOD1 | 2 |
20 | TRPV1 | 7 | 50 | PRF1 | 2 |
21 | ESR2 | 7 | 51 | PTGER2 | 2 |
22 | GABBR1 | 7 | 52 | PTPN2 | 2 |
23 | PPARA | 7 | 53 | PARP2 | 2 |
24 | PTGER4 | 7 | 54 | HSD11B2 | 2 |
25 | S1PR1 | 7 | 55 | RORC | 2 |
26 | S1PR3 | 7 | 56 | EBP | 1 |
27 | SHBG | 7 | 57 | PLA2G2A | 1 |
28 | ADORA2A | 6 | 58 | RORA | 1 |
29 | CDA | 6 | 59 | SLC22A6 | 1 |
30 | CNR2 | 6 | 60 | PPARD | 1 |
KEGG ID & Description | Target Proteins | False Discovery Rate |
---|---|---|
hsa04917:Prolactin signaling pathway | AKT1,CCND1,ESR1,ESR2,CYP17A1 | 0.0004 |
hsa04370:VEGF signaling pathway | AKT1,SPHK2,PRKCA,PLA2G4A | 0.0019 |
hsa04152:AMPK signaling pathway | AKT1,CCND1,PPARG,SCD,HMGCR | 0.0019 |
hsa04071:Sphingolipid signaling pathway | AKT1,S1PR1,S1PR3,SPHK2,PRKCA | 0.0019 |
hsa04915:Estrogen signaling pathway | AKT1,GABBR1,ESR1,ESR2,HSPA8 | 0.0022 |
hsa03320:PPAR signaling pathway | PPARA,PPARG,PPAR,SCD | 0.0024 |
hsa04066:HIF-1 signaling pathway | AKT1,GAPDH,TLR4,PRKCA | 0.0045 |
hsa04919:Thyroid hormone signaling pathway | AKT1,CCND1,ESR1 | 0.0069 |
hsa04664:Fc epsilon RI signaling pathway | AKT1,PRKCA,PLA2G4A | 0.012 |
hsa04072:Phospholipase D signaling pathway | AKT1,SPHK2,PRKCA,PLA2G4A | 0.012 |
hsa04933:AGE-RAGE signaling pathway in diabetic complications | AKT1,CCND1,PRKCA | 0.0232 |
hsa04024:cAMP signaling pathway | AKT1,PPARA,GABBR1 | 0.0232 |
hsa04014:Ras signaling pathway | AKT1,PRKCA,PLA2G2A,PLA2G4A | 0.0318 |
hsa04068:FoxO signaling pathway | AKT1,CCND1,S1PR1 | 0.0391 |
hsa04371:Apelin signaling pathway | AKT1,CCND1,SPHK2 | 0.0408 |
hsa04340:Hedgehog signaling pathway | SHH,CCND1 | 0.0416 |
hsa04310:Wnt signaling pathway | CCND1,PRKCA,PPARA | 0.0468 |
Hydrogen Bond Interactions | Hydrophobic Interactions | |||||||
---|---|---|---|---|---|---|---|---|
Protein | Ligand | PubChem ID | Symbol | Binding Energy (kcal/mol) | Amino Acid Residue | R Group(s) Involved in Hydrogen Boding | Distance (Å) | Amino Acid Residue |
4GV1 | γ-Tocopherol | 14986 | A1 | −7.3 | N/A | N/A | N/A | Thr312,Asp274, Asp292 |
Leu295, Gly294, Phe161 | ||||||||
His194, Glu191 | ||||||||
α-Tocopherol | 14985 | A2 | −7.0 | Thr160 | R-OH | 2.80, 3.08 | Gly159, Lys276, Asp292 | |
His194, Leu295, Glu191 | ||||||||
Asp274, Thr312, Gly311 | ||||||||
Asn279, Phe161 | ||||||||
1- Palmitoylglycerol | 14900 | A3 | −6.9 | Asp274 | R-OH | 2.97 | Leu295, Thr160, Gly159 | |
Asp292 | 3.03 | Phe161 | ||||||
Gly294 | 2.95 | |||||||
cis-cis-cis-7,10,13 Hexadecatrienal | 5367366 | A4 | −4.8 | Ser240 | Aldehyde | 2.89 | Phe236, Tyr350, Leu347 | |
Arg346, Gly345, Glu341 | ||||||||
Leu239 |
Hydrogen Bond Interactions | Hydrophobic Interactions | |||||||
---|---|---|---|---|---|---|---|---|
Protein | Ligand | PubChem ID | Symbol | Binding Energy (kcal/mol) | Amino Acid Residue | R Group(s) Involved in Hydrogen Boding | Distance (Å) | Amino Acid Residue |
3IW4 | 1-Palmitoylglycerol | 14900 | B1 | −6.6 | ASP-395 | R-OH | 2.88 | Val-664,Ile667,Pro666 |
Leu-393 | R-OH | 3.02 | Pro398.Gln402 | |||||
Lys-396 | R-OH, Aldehyde | 2.87,3.26 | ||||||
Asn-660 | R-OH | 3.06 | ||||||
2-Linoleoylglycerol | 5365676 | B2 | −6.9 | Leu393 | R-OH | 3.04 | Val-664, Pro666,Ile667 | |
Asp395 | R-OH | 3.14 | Gln402,Pro398 | |||||
Lys396 | R-OH, Carboalkoxy | 3.25,3.26 | ||||||
Gln662 | R-OH | 3.06 | ||||||
Asn660 | R-OH, Carbonyl | 2.81,3.24 | ||||||
Linoleoyl chloride | 9817754 | B3 | −4.8 | Lys396 | Haloform | 3.07 | Gln402, Pro398,Gln662 | |
Val664 | ||||||||
Palmitic acid | 985 | B4 | −5.0 | Lys396 | Carbonyl, R-OH | 2.99, 3.11 | Val664, Gln662, His553 | |
Asp395 | R-OH | 3.10 | Ser549, Glu552, Gln402 | |||||
Leu393 | R-OH | 3.15 | Pro398 | |||||
Tricosanoic acid | 17085 | B5 | −6.5 | Lys396 | Carbonyl, R-OH | 3.20, 3.33 | Gln402, Val664, Pro666 | |
Leu393 | R-OH | 2.89 | Pro398 | |||||
Phytol | 145386 | B6 | −5.6 | Asp395 | R-OH | 3.11 | Pro398, Ser549, His553 | |
Leu393 | R-OH | 3.00 | Glu552, Val664, Gln402 | |||||
Lys396 | R-OH | 3.00 | ||||||
4-Dehydroxy-N-(4, 5-methylenedioxy-2-nitrobenzylidene) tyramine | 610062 | B7 | −8.4 | Lys-396 | Nitro, Imine | 3.03, 3.23 | Pro398, Ile667, Val664 | |
Asn-660 | Nitro | 2.82 | Glu552, Gln402, Gln662 |
Hydrogen Bond Interactions | Hydrophobic Interactions | |||||||
---|---|---|---|---|---|---|---|---|
Protein | Ligand | PubChem ID | Symbol | Binding Energy (kcal/mol) | Amino Acid Residue | R Group(s) Involved in Hydrogen Boding | Distance (Å) | Amino Acid Residue |
1KVO | 1-Palmitoylglycerol | 14900 | C1 | −6.8 | Tyr112 | R-OH | 2.06 | Val3, His6, Tyr111 |
Gly25 | R-OH | 2.32 | Ser113, Cys28, Gly22 | |||||
Phe23 | Ether | 2.33 | ||||||
Val30 | Ester | 2.98 | ||||||
Asn114 | R-OH | 2.40, 3.23 | ||||||
Linoleoyl chloride | 9817754 | C2 | −4.8 | N/A | N/A | Tyr111, Phe23,His6 | ||
Leu2, Phe63, Val3 | ||||||||
Palmitic acid | 985 | C3 | −5.4 | Cys59 | R-OH | 3.18 | Gly60, Phe-63, Lys62 | |
Thr61 | R-OH | 2.96 | Glu55, Asn1, Phe63 | |||||
Tricosanoic acid | 17085 | C4 | −5.9 | Asn114 | R-OH | 3.04 | Leu19, Glu16, Tyr111 | |
Cys28 | R-OH | 2.99 | ||||||
Phe23 | R-OH | 3.15 | ||||||
Gly25 | R-OH | 2.29 | ||||||
Tyr112 | R-OH | 2.06 | ||||||
Lanosterol acetate | 3036237 | C5 | −8.4 | N/A | N/A | N/A | Asn-114, Ser-113, Phe23 | |
Tyr-111, Leu2, Ala18 | ||||||||
Val3 |
Hydrogen Bond Interactions | Hydrophobic Interactions | |||||||
---|---|---|---|---|---|---|---|---|
Protein | Ligand | PubChem ID | Symbol | Binding Energy (kcal/mol) | Amino Acid Residue | R Group(s) Involved in Hydrogen Boding | Distance (Å) | Amino Acid Residue |
1BCI | 2-Linoleoylglycerol | 5365676 | D1 | −4.9 | Gln83 | R-OH | 3.22 | Tyr16, Pro54, Thr53 |
Thr52 | R-OH | 2.90 | Leu79 | |||||
Asp80 | R-OH | 2.87, 3.19 | ||||||
Linoleoyl chloride | 9817754 | D2 | −4.0 | Lys58 | Haloform | 3.04 | Pro54, Ile78, Phe77 | |
Tyr16, Thr53 | ||||||||
Palmitic acid | 985 | D3 | −3.3 | His-62 | R-OH | 3.14 | Ala94, Tyr45, Phe63 | |
Tricosanoic acid | 17085 | D4 | −3.6 | N/A | N/A | N/A | Tyr16, Ile78, Pro54 | |
Phe77 | ||||||||
cis-cis-cis-7,10,13 Hexadecatrienal | 5367366 | D5 | −4.1 | N/A | N/A | N/A | Asn95, Tyr96, Met98 | |
Glu100, Phe35, Val97 | ||||||||
Gly36 |
Parameters | Compound Name | ||
---|---|---|---|
γ-Tocopherol | 4-Dehydroxy-N-(4, 5-methylenedioxy-2-nitrobenzylidene) tyramine | Lanosterol Acetate | |
Ames toxicity | NAT | AT | NAT |
Carcinogens | NC | NC | NC |
Acute oral toxicity | Ⅲ | Ⅲ | Ⅲ |
Rat acute toxicity | 2.1598 | 2.6672 | 2.0477 |
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Oh, K.K.; Adnan, M.; Cho, D.H. Network Pharmacology Study on Morus alba L. Leaves: Pivotal Functions of Bioactives on RAS Signaling Pathway and Its Associated Target Proteins against Gout. Int. J. Mol. Sci. 2021, 22, 9372. https://doi.org/10.3390/ijms22179372
Oh KK, Adnan M, Cho DH. Network Pharmacology Study on Morus alba L. Leaves: Pivotal Functions of Bioactives on RAS Signaling Pathway and Its Associated Target Proteins against Gout. International Journal of Molecular Sciences. 2021; 22(17):9372. https://doi.org/10.3390/ijms22179372
Chicago/Turabian StyleOh, Ki Kwang, Md. Adnan, and Dong Ha Cho. 2021. "Network Pharmacology Study on Morus alba L. Leaves: Pivotal Functions of Bioactives on RAS Signaling Pathway and Its Associated Target Proteins against Gout" International Journal of Molecular Sciences 22, no. 17: 9372. https://doi.org/10.3390/ijms22179372