PMID- 34581057
OWN - NLM
STAT- MEDLINE
DCOM- 20210929
LR  - 20210929
IS  - 1001-5302 (Print)
IS  - 1001-5302 (Linking)
VI  - 46
IP  - 17
DP  - 2021 Sep
TI  - [Active components and action mechanism of Shenmai Injection in treatment of 
      atrial fibrillation based on network pharmacology and molecular docking].
PG  - 4511-4521
LID - 10.19540/j.cnki.cjcmm.20210609.704 [doi]
AB  - This study aims to explore the active components and molecular mechanism of 
      Shenmai Injection in the treatment of atrial fibrillation(AF) based on the 
      application of network pharmacology and molecular docking technology. The 
      chemical components of single herbs of Shenmai Injection were collected from 
      TCMSP and TCMID, with the standard chemical name and PubChem CID(referred to as 
      CID) obtained from PubChem database. The active components were screened using 
      SwissADME, and their targets were predicted using SwissTargetPrediction. Targets 
      related to AF treatment were identified using GeneCards, OMIM, and other 
      databases. Venn diagram was constructed using Venny 2.1 to obtain the 
      intersection targets. The single herb-active component-potential target network 
      was constructed using Cytoscape, and the clusterProfiler R function package was 
      used to perform the gene ontology(GO) and Kyoto encyclopedia of genes and 
      genomes(KEGG) pathway enrichment. The protein-protein interaction(PPI) network of 
      intersection targets was generated based on the STRING database. The hub target 
      protein was identified by visualization using Cytoscape, and then docked to its 
      reverse-selected active components. The analysis showed that there were 65 active 
      components with 681 corresponding targets in Shenmai Injection, 2 798 targets 
      related to AF treatment, and 235 intersection targets involving 2 549 GO 
      functions and 153 KEGG pathways. Finally, hub target proteins, including 
      RAC-alpha serine/threonine-protein kinase(AKT1), 
      phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha(PIK3 CA), 
      and estrogen receptor 1(ESR1), were screened out by PPI network visualization. 
      The molecular docking was performed for 39 active components screened out in 
      reverse, among which 30 active components de-monstrated high affinity. Among 
      them, homoisoflavanoids CID 10871974, CID 5319742, and CID 10361149 had stronger 
      affinity docking with AKT1. This study preliminarily indicates that Shenmai 
      Injection treats AF through multiple components, multiple targets, and multiple 
      pathways. Homoisoflavonoids of Ophiopogon japonicus are its important active 
      components, which target AKT1 to regulate metabolism, inflammation, and apoptosis 
      in AF treatment.
FAU - Wang, Yi-Xin
AU  - Wang YX
AD  - Department of Cardiology, the Second Affiliated Hospital of Xi'an Jiaotong 
      University Xi'an 710004, China.
FAU - Liu, Peng
AU  - Liu P
AD  - Department of Cardiology, the Second Affiliated Hospital of Xi'an Jiaotong 
      University Xi'an 710004, China.
FAU - Li, Tong
AU  - Li T
AD  - Department of Cardiology, the Second Affiliated Hospital of Xi'an Jiaotong 
      University Xi'an 710004, China.
FAU - Qin, Xing-Hua
AU  - Qin XH
AD  - School of Life Sciences, Northwestern Polytechnical University Xi'an 710072, 
      China.
FAU - Zheng, Qiang-Sun
AU  - Zheng QS
AD  - Department of Cardiology, the Second Affiliated Hospital of Xi'an Jiaotong 
      University Xi'an 710004, China.
LA  - chi
PT  - Journal Article
PL  - China
TA  - Zhongguo Zhong Yao Za Zhi
JT  - Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese 
      materia medica
JID - 8913656
RN  - 0 (Drug Combinations)
RN  - 0 (Drugs, Chinese Herbal)
RN  - 0 (fructus schizandrae, radix ginseng, radix ophiopogonis drug combination)
SB  - IM
MH  - *Atrial Fibrillation/drug therapy
MH  - Drug Combinations
MH  - *Drugs, Chinese Herbal
MH  - Humans
MH  - Medicine, Chinese Traditional
MH  - Molecular Docking Simulation
OTO - NOTNLM
OT  - Shenmai Injection
OT  - active component
OT  - atrial fibrillation
OT  - mechanism
OT  - molecular docking
OT  - network pharmacology
EDAT- 2021/09/29 06:00
MHDA- 2021/09/30 06:00
CRDT- 2021/09/28 07:04
PHST- 2021/09/28 07:04 [entrez]
PHST- 2021/09/29 06:00 [pubmed]
PHST- 2021/09/30 06:00 [medline]
AID - 10.19540/j.cnki.cjcmm.20210609.704 [doi]
PST - ppublish
SO  - Zhongguo Zhong Yao Za Zhi. 2021 Sep;46(17):4511-4521. doi: 
      10.19540/j.cnki.cjcmm.20210609.704.