Identifying Active Compounds and Targets of Fritillariae thunbergii against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking
Abstract
:1. Introduction
2. Results
2.1. Active Compounds Selection Using Physicochemical Characteristics
2.2. Compounds Associated with Biological Targets
2.3. Compound-Disease-Target (C-D-T) Networks
2.4. GO Enrichment and KEGG Pathway Analysis
2.5. Molecular Docking Analysis
3. Discussion
3.1. Prediction of Potential Active Compounds of FT
3.2. Potential Therapeutic Targets Analysis
3.3. Pathway Analysis and Network Construction
3.4. Molecular Docking Analysis
Author Contributions
Funding
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are available from the authors. |
Active Compounds | |||||||
---|---|---|---|---|---|---|---|
PG | BS | PM | ZBR | ZBM | 6GP | CS | |
MW | 271.26 | 414.79 | 427.69 | 280.3 | 413.71 | 422.42 | 450.66 |
OB | 37.99 | 36.91 | 57.4 | 58.72 | 64.25 | 33.31 | 65.63 |
DL | 0.21 | 0.75 | 0.81 | 0.19 | 0.7 | 0.57 | 0.66 |
Caco-2 | 0.31 | 1.32 | 0.18 | 0.53 | 0.81 | −1.21 | −0.01 |
HL | 0.48 | 5.37 | 14.39 | 3.32 | 7.81 | 31.01 | 0.58 |
Compound | Target |
---|---|
BS | ABCB11, ABCG5, ABCG8, ADRA1A, ADRA1B, ADRB2, APOE, BCL2, CASP3, CHRM1, CHRM2, CHRM3, CHRM4, CHRNA2, CYP7A1, DRD1, GABRA1, HSP90AA1, HTR2A, ICAM1, JUN, KCNH2, MAP2, NCOA2, OPRM1, PDE3A, PGR, PON1, PTGS1, PTGS2, SCN5A, SLC6A4, SREBF1, SREBF2 |
PG | ACHE, AR, CA2, HSP90AA1, NCOA1, NCOA2, NOS2, NR3C1, NR3C2, PGR, PPARG, PTGS1, PTGS2, RXRA |
ZBR | ADRB2, GABRA1, HSP90AA1, PDE3A, PTGS1, PTGS2, RXRA, SCN5A |
6GP | CA2, ESR1, F7, HSP90AA1, NCOA2, PTGDR2, TOP2B |
PM | NR3C1, NR3C2 |
Ligand-Target | Binding Affinity (kcal/mol) |
---|---|
PG-COX-1 | −8.6 |
PG-COX-2 | −7.9 |
BS-COX-1 | −6.9 |
BS-COX-2 | −7.4 |
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Kim, M.; Park, K.H.; Kim, Y.B. Identifying Active Compounds and Targets of Fritillariae thunbergii against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking. Molecules 2020, 25, 3853. https://doi.org/10.3390/molecules25173853
Kim M, Park KH, Kim YB. Identifying Active Compounds and Targets of Fritillariae thunbergii against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking. Molecules. 2020; 25(17):3853. https://doi.org/10.3390/molecules25173853
Chicago/Turabian StyleKim, Minjee, Ki Hoon Park, and Young Bong Kim. 2020. "Identifying Active Compounds and Targets of Fritillariae thunbergii against Influenza-Associated Inflammation by Network Pharmacology Analysis and Molecular Docking" Molecules 25, no. 17: 3853. https://doi.org/10.3390/molecules25173853