Network pharmacological and molecular docking study of the effect of Liu-Wei-Bu-Qi capsule on lung cancer

Table 1 The addresses of databases

Database	Address
TCMSP	http://www.tcmspw.com/tcmsp.php
TCMID	http://www.megabionet.org/tcmid/
UniProt	https://www.uniprot.org/
PubChem	https://pubchem.ncbi.nlmnih.gov
SwissTargetPrediction	http://www.swisstargetprediction.ch/
Genecards	https://www.genecards.org
TTD	http://bidd.nus.edu.sg/group/ttd/ttd.asp
OMIM	https://omim.org/
DisGeNET	https://www.disgenet.org/home/
Venn platform	https://bioinfogp.cnb.csic.es/tools/venny/index.html
String	https://string-db.org/
DAVID 6.8	http://david.ncifcrf.gov
Omicstudio	https://www.omicstudio.cn/tool
PDB	https://www.rcsb.org

Table 2 Active ingredients and absorption, distribution, metabolism and excretion parameters of Liu-Wei-Bu-Qi capsule

No.	Compound	PubChem CID	ADMET-SOLUBLITY-level	ADMET-absorption-level	Herb
SSS1	Arachidonate	5312542	2	1	SSS
SSS2	Celabenzine	442847	3	0	SSS
SSS3	Deoxyharringtonine	285342	2	0	SSS
SSS4	Dianthramine	441562	3	1	SSS
SSS5	Frutinone A	441965	2	0	SSS
SSS6	Ginsenoside rh2	119307	2	2	SSS
SSS7	Girinimbine	96943	1	0	SSS
SSS8	Gomisin B	6438572	1	1	SSS
SSS9	Kaempferol	5280863	3	0	SSS
SSS10	Maackiain	91510	2	0	SSS
SSS11	Malkangunin	90473155	3	0	SSS
SSS12	Panaxadiol	73498	1	0	SSS
SSS13	Protopine	4970	2	0	SSS
SSS14	Suchilactone	132350840	2	0	SSS
ZHQ1	3,9,10-Trimethoxypterocarpan	15689655	2	0	ZHQ
ZHQ2	7-O-methylisomucronulatol	15689652	2	0	ZHQ
ZHQ3	Antibiotic FA 2097	102059896	3	0	ZHQ
ZHQ4	Betulinic acid	64971	1	2	ZHQ
ZHQ5	Calycosin	5280448	3	0	ZHQ
ZHQ6	Formononetin	5280378	3	0	ZHQ
ZHQ7	Hederagenin	73299	1	1	ZHQ
ZHQ8	Isoflavanone	160767	2	0	ZHQ
ZHQ9	Isorhamnetin	5281654	3	0	ZHQ
ZHQ10	Kaempferol	5280863	3	0	ZHQ
ZHQ11	Kumatakenin	5318869	3	0	ZHQ
ZHQ12	Quercetin	5280343	3	1	ZHQ
YZR1	(+)-delta-cadinene	441005	2	1	YZR
YZR2	Caryophyllene oxide	1742210	2	0	YZR
YZR3	Chrysin	5281607	3	0	YZR
YZR4	Daucosterol	5742590	2	2	YZR
YZR5	Globulol	12304985	2	0	YZR
YZR6	Isocyperol	14076604	2	0	YZR
YZR7	Linolenic acid	5280934	2	1	YZR
YZR8	Nootkatol	182645	2	0	YZR
YZR9	O-cymene	10703	3	0	YZR
YZR10	Oleic acid	445639	2	2	YZR
YZR11	Protocatechuic acid	72	4	0	YZR
YZR12	Valencene	9855795	2	1	YZR
YZ1	4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone	46886731	2	0	YZ
YZ2	4',5,7-trihydroxy-6-methyl-8-methoxy-homoisoflavanone	46886730	3	0	YZ
YZ3	N-cis-Feruloyltyramine	6440659	3	0	YZ
YZ4	P-Coumaroyltyramine	5372945	3	0	YZ
RG1	(-)-alpha-cedrene	6431015	2	0	RG
RG2	(-)-Caryophyllene oxide	1742210	2	0	RG
RG3	()-Sativene	11275742	2	0	RG
RG4	(+)-Aromadendrene	11095734	2	0	RG
RG5	Beta-Cubebene	93081	2	0	RG
RG6	Copaene	19725	2	0	RG
RG7	Diisobutyl phthalate	6782	2	0	RG
RG8	Junipene	1796220	2	0	RG
RG9	Ledene	10910653	2	0	RG
RG10	Linoleic acid	5280450	2	1	RG
RG11	Oleic acid	445639	2	2	RG
CP1	5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one	676152	3	0	CP
CP2	Citromitin	12303287	2	0	CP
CP3	Naringetol	932	3	0	CP
CP4	Nobiletin	72344	2	0	CP

Table 3 Analysis of topological parameters of key targets

Name	Closeness	Betweenness	Degree
TP53	0.839506	0.095155	56
EGFR	0.790698	0.051782	51
ALB	0.781609	0.077526	50
ESR1	0.747253	0.054759	47
HSP90AA1	0.764045	0.074274	47
SRC	0.73913	0.035499	45
HIF1A	0.731183	0.023561	44
MAPK3	0.723404	0.033332	43
TNF	0.708333	0.027768	41
MAPK1	0.660194	0.018393	34
PTGS2	0.660194	0.013252	34
SMAD3	0.635514	0.007272	30
AR	0.618182	0.005023	29
STAT1	0.623853	0.00514	29
MMP9	0.62963	0.006427	29
IGF1R	0.623853	0.00413	28

Table 4 Kyoto Encyclopedia of Genes and Genomes pathway enrichment information

Pathway	Count	P value
Estrogen signaling pathway	11	1.09E-08
Thyroid hormone signaling pathway	10	5.77E-08
VEGF signaling pathway	7	5.6E-07
Toll-like receptor signaling pathway	8	1.92E-06
Prolactin signaling pathway	7	2.44E-06
FoxO signaling pathway	8	1.27E-05
PI3K-Akt signaling pathway	13	3.76E-05
HIF-1 signaling pathway	7	4.45E-05
Sphingolipid signaling pathway	7	5.48E-05
Neurotrophin signaling pathway	7	5.77E-05

VEGF: Vascular endothelial growth factor.

Table 5 Molecular docking for key targets and their related compounds

Targets	PDB ID	Compounds	Binding energy (kcal/mol)
TP53	4MZR	protocatechuic acid	-42.1348
ALB	4BKE	Dianthramine	-49.0138
ESR1	4ZNH	quercetin	-37.218
		kaempferol	-37.1051
HSP90AA1	3WQ9	quercetin	-40.1408
		kaempferol	-38.241
SRC	1Y57	quercetin	-37.7868
HIF1A	1L8C	quercetin	-38.3202
		kaempferol	-49.377
MAPK3	2ZOQ	quercetin	-61.2015
TNF	2E7A	quercetin	-50.4514
MAPK1	1TVO	formononetin	-48.1226