Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. Biomed Chromatogr. 2024 Aug;38(8):e5929. doi: 10.1002/bmc.5929. Epub 2024 Jun 
17.

Ultra-high-performance liquid chromatography-mass spectrometry combined with 
molecular docking and molecular dynamics simulation reveals the source of 
bitterness in the traditional Chinese medicine formula Runchang-Tongbian.

Li N(1), Li C(1), Zheng A(2), Liu W(1), Shi Y(1), Jiang M(1), Xiao Y(3), Qiu 
Z(1), Qiu Y(1), Jia A(1).

Author information:
(1)College of Pharmacy, Changchun University of Chinese Medicine, Changchun, 
China.
(2)The Affiliated Hospital of Changchun University of Chinese Medicine, 
Changchun, China.
(3)Jilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun, 
China.

The Runchang-Tongbian (RCTB) formula is a traditional Chinese medicine (TCM) 
formula consisting of four herbs, namely Cannabis Fructus (Huomaren), Rehmanniae 
Radix (Dihuang), Atractylodis Macrocephalae Rhizoma (Baizhu), and Aurantii 
Fructus (Zhiqiao). It is widely used clinically because of its beneficial effect 
on constipation. However, its strong bitter taste leads to poor patient 
compliance. The bitter components of TCM compounds are complex and numerous, and 
inhibiting the bitter taste of TCM has become a major clinical challenge. Here, 
we use ultra-high-performance liquid chromatography coupled with mass 
spectrometry (UPLC-MS) and high-resolution mass spectrometry to identify 59 
chemical components in the TCM compound RCTB formula. Next, four bitter taste 
receptors, TAS2R39, TAS2R14, TAS2R7, and TAS2R5, which are tightly bound to the 
compounds in RCTB, were screened as molecular docking receptors using the 
BitterX database. The top-three-scoring receptor-small-molecule complexes for 
each of the four receptors were selected for molecular dynamics simulation. 
Finally, seven bitter components were identified, namely six flavonoids 
(rhoifolin, naringin, poncirin, diosmin, didymin, and narirutin) and one 
phenylpropanoid (purpureaside C). Thus, we proposed a new method for identifying 
the bitter components in TCM compounds, which provides a theoretical reference 
for bitter taste inhibition in TCM compounds.

© 2024 John Wiley & Sons Ltd.

DOI: 10.1002/bmc.5929
PMID: 38881323 [Indexed for MEDLINE]


2. Theranostics. 2022 Sep 6;12(15):6509-6526. doi: 10.7150/thno.75431.
eCollection  2022.

MCM6 is a critical transcriptional target of YAP to promote gastric 
tumorigenesis and serves as a therapeutic target.

Wang Y(1)(2)(3), Chen H(2)(4), Liu W(2)(5), Yan H(1)(2)(3), Zhang Y(1), Cheung 
AHK(1), Zhang J(1), Chen B(1)(2)(3), Liang L(6), Zhou Z(7), Wong CC(2)(5), Wu 
WKK(4), Chan MWY(8), Cheng ASL(9), Ma BBY(3)(10), Yu J(2)(5), Lo KW(1)(3), To 
KF(1)(2)(3), Kang W(1)(2)(3).

Author information:
(1)Department of Anatomical and Cellular Pathology, Prince of Wales Hospital, 
The Chinese University of Hong Kong, Hong Kong SAR, China.
(2)Institute of Digestive Disease, State Key Laboratory of Digestive Disease, Li 
Ka Shing Institute of Health Science, The Chinese University of Hong Kong, Hong 
Kong SAR, China.
(3)State Key Laboratory of Translational Oncology, Sir Y.K. Pao Cancer Centre, 
The Chinese University of Hong Kong, Hong Kong SAR, China.
(4)Department of Anaesthesia and Intensive Care and Peter Hung Pain Research 
Institute, The Chinese University of Hong Kong, Hong Kong SAR, China.
(5)Department of Medicine and Therapeutics, The Chinese University of Hong Kong, 
Hong Kong SAR, China.
(6)Department of Pathology, Nanfang Hospital and Basic Medical College, Southern 
Medical University, Guangdong Province Key Laboratory of Molecular Tumor 
Pathology, Guangzhou, China.
(7)State Key Laboratory of Genetic Engineering, School of Life Sciences, 
Zhongshan Hospital, Fudan University, Shanghai, China.
(8)Department of Life Science, National Chung Cheng University, Chiayi, Taiwan.
(9)School of Biomedical Sciences, The Chinese University of Hong Kong, Hong Kong 
SAR, China.
(10)Department of Clinical Oncology, Hong Kong Cancer Institute, The Chinese 
University of Hong Kong, Hong Kong SAR, China.

Rationale: Hyperactivation of Hippo-Yes-associated protein (YAP) signaling 
pathway governs tumorigenesis of gastric cancer (GC). Here we reveal that 
minichromosome maintenance complex component 6 (MCM6) is a critical 
transcriptional target of YAP in GC. We aim to investigate the function, 
mechanism of action, and clinical implication of MCM6 in GC. Methods: The 
downstream targets of YAP were screened by RNA sequencing (RNA-seq) and 
microarray, and further validated by chromatin immunoprecipitation PCR and 
luciferase reporter assays. The clinical implication of MCM6 was assessed in 
multiple GC cohorts. Biological function of MCM6 was evaluated in vitro, in 
patient-derived organoids, and in vivo. RNA-seq was performed to unravel 
downstream signaling of MCM6. Potential MCM6 inhibitor was identified and the 
effect of MCM6 inhibition on GC growth was evaluated. Results: Integrative RNA 
sequencing and microarray analyses revealed MCM6 as a potential YAP downstream 
target in GC. The YAP-TEAD complex bound to the promoter of MCM6 to induce its 
transcription. Increased MCM6 expression was commonly observed in human GC 
tissues and predicted poor patients survival. MCM6 knockdown suppressed 
proliferation and migration of GC cells and patient-derived organoids, and 
attenuated xenograft growth and peritoneal metastasis in mice. Mechanistically, 
MCM6 activated PI3K/Akt/GSK3β signaling to support YAP-potentiated gastric 
tumorigenicity and metastasis. Furthermore, MCM6 deficiency sensitized GC cells 
to chemo- or radiotherapy by causing DNA breaks and blocking ATR/Chk1-mediated 
DNA damage response (DDR), leading to exacerbated cell death and tumor 
regression. As there are no available MCM6 inhibitors, we performed 
high-throughput virtual screening and identified purpureaside C as a novel MCM6 
inhibitor. Purpureaside C not only suppressed GC growth but also synergized with 
5-fluorouracil to induce cell death. Conclusions: Hyperactivated YAP in GC 
induces MCM6 transcription via binding to its promoter. YAP-MCM6 axis 
facilitates GC progression by inducing PI3K/Akt signaling. Targeting MCM6 
suppresses GC growth and sensitizes GC cells to genotoxic agents by modulating 
ATR/Chk1-dependent DDR, providing a promising strategy for GC treatment.

© The author(s).

DOI: 10.7150/thno.75431
PMCID: PMC9516235
PMID: 36185598 [Indexed for MEDLINE]

Conflict of interest statement: Competing Interests: The authors have declared 
that no competing interest exists.


3. Chin Med. 2021 Mar 12;16(1):26. doi: 10.1186/s13020-021-00435-0.

Simultaneous quantification of bioactive components in Chinese herbal spirits by 
ultra-high performance liquid chromatography coupled to triple-quadrupole mass 
spectrometry (UHPLC-QQQ-MS/MS).

Hu Y(#)(1)(2), Wang Z(#)(3), Xia F(2), Yang W(3), Liu YC(3), Wan JB(4).

Author information:
(1)State Key Laboratory of Southwestern Chinese Medicine Resources, Chengdu 
University of Traditional Chinese Medicine, Chengdu, 611137, China.
(2)State Key Laboratory of Quality Research in Chinese Medicine, Institute of 
Chinese Medical Sciences, University of Macau, Taipa, Macao SAR, China.
(3)Hubei Provincial Key Lab for Quality and Safety of Traditional Chinese 
Medicine Health Food, Jing Brand Co.,Ltd., Hubei, China.
(4)State Key Laboratory of Quality Research in Chinese Medicine, Institute of 
Chinese Medical Sciences, University of Macau, Taipa, Macao SAR, China. 
jbwan@um.edu.mo.
(#)Contributed equally

BACKGROUND: The Chinese medicinal wine made from herbal medicines became 
prevalent among Chinese people. The Chinese herbal spirit is composed of several 
herbal extracts, and has the certain health functions, such as anti-fatigue and 
immune regulation. The quality evaluation of Chinese herbal spirit is greatly 
challenged by the enormous and complex components with great structural 
diversity and wide range of concentration distribution.
METHODS: An ultra-high performance liquid chromatography coupled to triple 
quadrupole mass spectrometry (UHPLC-QQQ-MS/MS) with multiple reaction monitoring 
(MRM) method was developed to simultaneously determine forty-three bioactive 
components in the Chinese herbal spirits produced by year 2014 and 2018.
RESULTS: Quantitative results showed that 11 components, i.e.., puerarin (5), 
purpureaside C (7), daidzin (8), echinacoside (9), acteoside (15), epimedin B 
(22), epimedin C (23), icariin (24), eugenol (27), chikusetsusaponin iva (30) 
and Z-ligustilide (40), significantly decreased along with the increasing years 
of storage, while 5 compounds, i.e.., geniposidic acid (1), protocatechuic acid 
(2), crustecdysone (14), daidzein (18) and icariside I (35), were basically 
stable in all samples across the years.
CONCUSION: The established method allowing to simultaneously determined 43 
components with wide structural diversity and trace amounts will facilitate the 
quality control research of Chinese herbal spirits.

DOI: 10.1186/s13020-021-00435-0
PMCID: PMC7953818
PMID: 33712054

Conflict of interest statement: The authors declare that there are no conflicts 
of interest.


4. Zhongguo Zhong Yao Za Zhi. 2011 Nov;36(22):3125-9.

[Chemical constituents from Rehmannia glutinosa].

[Article in Chinese]

Li X(1), Zhou M, Shen P, Zhang J, Chu C, Ge Z, Yan J.

Author information:
(1)College of Pharmaceutical Science, Zhejiang University of Technology, 
Hangzhou 310032, China.

OBJECTIVE: To study the chemical constituents from the roots of Rehmannia 
glutinosa.
METHOD: The compounds were isolated by various chromatographic methods and 
identified by spectroscopic analysis.
RESULT: Twelve compounds were isolated and their structures were identified as 
5-hydroxymethyl-pyrrole-2-carbaldehyde (1), 5-hydroxymethyl furfural (2), 
tyrosol (3), 5,6-dihydroxy-beta-ionone (4), 6-O-E-feruloyl ajugol (5), acteoside 
(6), leucosceptoside A (7), martynoside (8), isomartynoside (9), purpureaside C 
(10), jionoside A1 (11), and jionoside B1 (12).
CONCLUSION: Compounds 1, 3 and 9 were isolated from the genus Rehmannia for the 
first time.

PMID: 22375391 [Indexed for MEDLINE]


5. Planta Med. 1989 Oct;55(5):458-62. doi: 10.1055/s-2006-962064.

Immunosuppressive Principles of Rehmannia glutinosa var. hueichingensis1.

Sasaki H(1), Nishimura H, Morota T, Chin M, Mitsuhashi H, Komatsu Y, Maruyama H, 
Guo-Rui T, Wei H, Yu-Lang X.

Author information:
(1)Tsumura Laboratory, 3586 Yoshiwara, Ami-machi, Inashiki-gun, Ibaraki 300-11, 
Japan.

Separation of the immunosuppressive principles from Rehmanniae radix was done by 
monitoring hemolytic plaque-forming cells (HPFC) inhibitory activity to give two 
new phenethyl alcohol glycosides: jionosides A (1) ( 4) and B (1) ( 5), along 
with six known compounds: acetoside, isoacteoside, purpureaside C, echinacoside, 
and cistanosides A and F.

DOI: 10.1055/s-2006-962064
PMID: 17262458