PMID- 35095537
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220201
IS  - 1663-9812 (Print)
IS  - 1663-9812 (Electronic)
IS  - 1663-9812 (Linking)
VI  - 12
DP  - 2021
TI  - Discovery of the Potential Novel Pharmacodynamic Substances From Zhi-Zi-Hou-Po 
      Decoction Based on the Concept of Co-Decoction Reaction and Analysis Strategy.
PG  - 830558
LID - 10.3389/fphar.2021.830558 [doi]
LID - 830558
AB  - Background: Zhi-Zi-Hou-Po Decoction (ZZHPD), a classic traditional Chinese 
      medicine (TCM) formula, is clinically used to treat insomnia and depression. The 
      analysis strategy based on the concept of co-decoction of TCM is helpful to 
      analyse the effective substances of TCM formula in depth. Aim of the study: This 
      manuscript intends to take ZZHPD as a model sample to explore the phenomenon of 
      co-decoction of complex formula in the combination of liquid chromatography-mass 
      spectrometry (LC-MS) technology, data analysis, and molecular docking. Materials 
      and methods: In the current research, an innovative LC-MS method has been 
      established to study the active ingredients in ZZHPD, and to identify the 
      ingredients absorbed into the blood and brain tissues of mice. And molecular 
      docking was used to study the binding pattern and affinities of known compounds 
      of the brain tissue toward insomnia related proteins. Results: Based on new 
      processing methods and analysis strategies, 106 chemical components were 
      identified in ZZHPD, including 28 blood components and 18 brain components. Then, 
      by comparing the different compounds in the co-decoction and single decoction, it 
      was surprisingly found that 125 new ingredients were produced during the 
      co-decoction, 2 of which were absorbed into the blood and 1 of which was absorbed 
      into brain tissue. Ultimately, molecular docking studies showed that 18 brain 
      components of ZZHPD had favourable binding conformation and affinity with GABA, 
      serotonin and melatonin receptors. The docking results of GABRA1 with naringenin 
      and hesperidin, HCRTR1 with naringenin-7-O-glucoside, poncirenin and genipin 
      1-gentiobioside, and luteolin with SLC6A4, GLO1, MAOB and MTNR1A may clarify the 
      mechanism of action of ZZHPD in treating insomnia and depression. Conclusion: Our 
      study may provide new ideas for further exploring the effective substances in 
      ZZHPD.
CI  - Copyright (c) 2022 Feng, Bi, Wang, Li, Yu, Zhang, Xu, Zhang and Sun.
FAU - Feng, Xin
AU  - Feng X
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Bi, Yuelin
AU  - Bi Y
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Wang, Jiaqi
AU  - Wang J
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Li, Tianyi
AU  - Li T
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Yu, Gengyuan
AU  - Yu G
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Zhang, Tonghua
AU  - Zhang T
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Xu, Haoran
AU  - Xu H
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
FAU - Zhang, Chenning
AU  - Zhang C
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
AD  - Department of Pharmacy, Zigong First People's Hospital, Zigong, China.
FAU - Sun, Yikun
AU  - Sun Y
AD  - School of Chinese Materia Medica, Beijing University of Chinese Medicine, 
      Beijing, China.
LA  - eng
PT  - Journal Article
DEP - 20220113
PL  - Switzerland
TA  - Front Pharmacol
JT  - Frontiers in pharmacology
JID - 101548923
PMC - PMC8793358
OTO - NOTNLM
OT  - UPLC-QE-Orbitrap-MS
OT  - Zhi-Zi-Hou-Po decoction
OT  - co-decoction
OT  - molecular docking
OT  - new compound
COIS- The authors declare that the research was conducted in the absence of any 
      commercial or financial relationships that could be construed as a potential 
      conflict of interest.
EDAT- 2022/02/01 06:00
MHDA- 2022/02/01 06:01
PMCR- 2022/01/13
CRDT- 2022/01/31 05:55
PHST- 2021/12/07 00:00 [received]
PHST- 2021/12/24 00:00 [accepted]
PHST- 2022/01/31 05:55 [entrez]
PHST- 2022/02/01 06:00 [pubmed]
PHST- 2022/02/01 06:01 [medline]
PHST- 2022/01/13 00:00 [pmc-release]
AID - 830558 [pii]
AID - 10.3389/fphar.2021.830558 [doi]
PST - epublish
SO  - Front Pharmacol. 2022 Jan 13;12:830558. doi: 10.3389/fphar.2021.830558. 
      eCollection 2021.