Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. Bioinform Adv. 2023 Sep 22;3(1):vbad133. doi: 10.1093/bioadv/vbad133. 
eCollection 2023.

Atomistic simulations suggest dietary flavonoids from Beta vulgaris (beet) as 
promising inhibitors of human angiotensin-converting enzyme and 
2-alpha-adrenergic receptors in hypertension.

Adetunji JA(1), Ogunyemi OM(1), Gyebi GA(2)(3), Adewumi AE(1), Olaiya CO(1).

Author information:
(1)Nutritional and Industrial Biochemistry Laboratory, Department of 
Biochemistry, Faculty of Basic Medical Sciences, College of Medicine, University 
of Ibadan, Ibadan 200005, Nigeria.
(2)Department of Biochemistry, Faculty of Science and Technology, Bingham 
University, Karu, Nigeria.
(3)Natural Products and Structural (Bio-Chem)-informatics Research Laboratory 
(NpsBC-Rl), Bingham University, Nasarawa, Nigeria.

MOTIVATION: Beta vulgaris (beet) is extensively reported for its 
antihypertensive activity. However, the mechanismunderpinning its 
antihypertensive activity is not well understood. In this study, we evaluated 
the in silico interactionsof 70 compounds derived from beta vulgaris against the 
active sites of angiotensin-converting enzyme (ACE) and alpha-adrenergic 
receptor (AR).
RESULTS: Structure-based virtual screening against angiotensin-converting enzyme 
revealed that, Cochliophilin A (-9.0 Kcal/mol), Miraxanthin (-8.3 Kcal/mol), and 
quercimeritrin (-9.7 Kcal/mol) had lower docking scores than the reference 
lisinopril (-7.9 Kcal/mol). These compounds exhibited dual binding tendency as 
they also ranked top compounds upon screening against adrenergic receptor. The 
thermodynamic parameters computed from the resulting trajectories obtained from 
the 100 ns full atomistic molecular dynamics simulation revealed structural 
stability and conformational flexibility of the ligand-receptor complexes as 
indicated by the RMSD, RMSF, RoG, SASA, and H-bond calculations. The molecular 
mechanics with generalized Born and surface area solvation binding energy 
calculations revealed that the proteins exhibit considerable binding energy with 
the phytochemicals in a dynamic environment. Furthermore, the hit compounds 
possess good physicochemical properties and drug-likeness. Overall, 
cochliophilin and quercimeritrin are promising dual-target directed flavonoids 
from Beta vulgaris; and are suggested for further experimental and preclinical 
evaluation.
AVAILABILITY AND IMPLEMENTATION: All data was provided in the manuscript.

© The Author(s) 2023. Published by Oxford University Press.

DOI: 10.1093/bioadv/vbad133
PMCID: PMC10562952
PMID: 37822725

Conflict of interest statement: None declared.


2. Scientifica (Cairo). 2023 Sep 30;2023:5782063. doi: 10.1155/2023/5782063. 
eCollection 2023.

Analysis of the Antibacterial Activity and the Total Phenolic and Flavonoid 
Contents of the Moringa oleifera Leaf Extract as an Antimicrobial Agent against 
Pseudomonas aeruginosa.

Royani A(1)(2), Hanafi M(3), Lotulung PDN(3), Julistiono H(4), Dinoto A(4), 
Manaf A(1).

Author information:
(1)Postgraduate Program of Materials Science Study, Department of Physics, 
Faculty of Mathematics and Natural Sciences, Universitas Indonesia, Depok 16424, 
Indonesia.
(2)Research Center for Metallurgy, National Research and Innovation Agency, 
Kawasan Puspiptek, Tangerang Selatan 15314, Indonesia.
(3)Research Center for Pharmaceutical Ingredients and Traditional Medicine, 
National Research and Innovation Agency (BRIN), Tangerang Selatan-Banten 15314, 
Indonesia.
(4)Research Center of Applied Microbiology, National Research and Innovation 
Agency, Cibinong Science Center, Cibinong 16911, Indonesia.

Pseudomonas aeruginosa is a bacterium that causes metal deterioration by forming 
biofilms on metal surfaces. This work was carried out to analyze the 
antibacterial activity and the phenolic and flavonoid contents of the Moringa 
oleifera leaf extract against Pseudomonas aeruginosa. M. oleifera leaves were 
extracted in a methanol solution at different concentrations. The M. oleifera 
leaf extract yields were 12.84%, 18.96%, and 19.64% for the 100%, 75%, and 50% 
methanol ratios, respectively. Extracts of M. oleifera leaves had a minimum 
inhibiting concentration (MIC) of approximately 6144 μg/mL against P. aeruginosa 
for a ratio of 100% methanol. In addition, no antibacterial activity was found 
for the 75% and 50% methanol ratios. The total phenolic levels were 16.26%, 
12.73%, and 12.33% for the 100%, 75%, and 50% methanol solvent ratios, 
respectively. The total amounts of flavonoids were 23.32%, 3.40%, and 0.64% for 
the 100%, 75%, and 50% methanol solvents, respectively. The chemical structure 
of M. oleifera consists of kaemferol-3-O-rutinoside, quercimeritrin, 
kaempferol-3-O-β-D-glucopyranoside, stearidonic acid, trichosanic acid, 
pyrophaeophorbide A, and stigmastan-3,6-dione. The concentration of the solvent 
is essential in the extraction of plant constituents. Different concentrations 
indicate differences in antibacterial activity, phenolic and flavonoid contents, 
and chemical structure.

Copyright © 2023 Ahmad Royani et al.

DOI: 10.1155/2023/5782063
PMCID: PMC10560120
PMID: 37811131

Conflict of interest statement: The authors declare that they have no conflicts 
of interest.


3. Foods. 2023 Sep 13;12(18):3415. doi: 10.3390/foods12183415.

Inhibitory Mechanism of Quercimeritrin as a Novel α-Glucosidase Selective 
Inhibitor.

Guo F(1), An J(2), Wang M(2), Zhang W(2), Chen C(2), Mao X(1), Liu S(2)(3), Wang 
P(2)(3), Ren F(1).

Author information:
(1)College of Food Science and Nutritional Engineering, China Agricultural 
University, Beijing 100083, China.
(2)Department of Nutrition and Health, China Agricultural University, Beijing 
100083, China.
(3)Food Laboratory of Zhongyuan, China Agricultural University, Beijing 100083, 
China.

In this study, 12 flavonoid glycosides were selected based on virtual screening 
and the literature, and Quercimeritrin was selected as the best selective 
inhibitor of α-glucosidase through in vitro enzyme activity inhibition 
experiments. Its IC50 value for α-glucosidase was 79.88 µM, and its IC50 value 
for α-amylase >250 µM. As such, it could be used as a new selective inhibitor of 
α-glucosidase. The selective inhibition mechanism of Quercimeritrin on the two 
starch-digesting enzymes was further explored, and it was confirmed that 
Quercimeritrin had a strong binding affinity for α-glucosidase and occupied the 
binding pocket of α-glucosidase through non-covalent binding. Subsequently, 
animal experiments demonstrated that Quercimeritrin can effectively control 
postprandial blood glucose in vivo, with the same inhibitory effect as acarbose 
but without side effects. Our results, therefore, provide insights into how 
flavone aglycones can be used to effectively control the rate of digestion to 
improve postprandial blood glucose levels.

DOI: 10.3390/foods12183415
PMCID: PMC10528180
PMID: 37761124

Conflict of interest statement: The authors declare no conflict of interest.


4. J Biomol Struct Dyn. 2024 Mar;42(5):2341-2357. doi: 
10.1080/07391102.2023.2204496. Epub 2023 Apr 26.

Centaurea mersinensis phytochemical composition and multi-dimensional 
bioactivity properties supported by molecular modeling.

Yırtıcı Ü(1), Ergene A(2), Adem Ş(3), Atalar MN(4), Eyüpoğlu V(3), Rawat R(5), 
Arat E(6), Hamzaoğlu E(7).

Author information:
(1)Department of Medical Laboratory, Kırıkkale University, Kırıkkale, Turkey.
(2)Department of Biology, Kırıkkale University, Kırıkkale, Turkey.
(3)Department of Chemistry, Çankırı Karatekin University, Çankırı, Turkey.
(4)Faculty of Health Sciences, Igdir University, Igdir, Turkey.
(5)School of Health Sciences & Technology, UPES University, Dehradun, India.
(6)Scientific and Technological Researches Application and Research Center 
Directorate, Kırıkkale University, Kırıkkale, Turkey.
(7)Department of Science Education, Gazi Faculty of Education, Gazi University, 
Ankara, Turkey.

Various studies conducted on Centaurea species indicate that the relevant plant 
is good source of bioactive phytochemicals. In this study, in vitro studies were 
used to determine bioactivity properties of methanol extract of Centaurea 
mersinensis - endemic species in Turkey - on extensive basis. Furthermore, the 
interaction of target molecules, identified for breast cancer and phytochemicals 
in the extract, was investigated via in silico analyses to support findings 
received in vitro. Scutellarin, quercimeritrin, chlorogenic acid and baicalin 
were primary phytochemicals in the extract. Methanol extract and scutellarin had 
higher cytotoxic effects against MCF-7 (IC50=22.17 µg/mL, and IC50=8.25 µM, 
respectively), compared to other breast cancer cell lines (MDA-MB-231, SKBR-3). 
The extract had strong antioxidant properties and inhibited target enzymes, 
especially α-amylase (371.69 mg AKE/g extract). The results of molecular docking 
indicate that main compounds of extract show high-strength bonding to the c-Kit 
tyrosine among target molecules identified in breast cancer, compared to other 
target molecules (MMP-2, MMP-9, VEGFR2 kinase, Aurora-A kinase, HER2). The 
tyrosinase kinase (1T46)-Scutellarin complex showed considerable stability in 
150 ns simulation as per MD findings, and it was coherent with optimal docking 
findings. Docking findings and HOMO-LUMO analysis results corresponds with 
in vitro experiments. Medicinal properties of phytochemicals, which was 
determined to be suitable for oral use along with ADMET, were found to be within 
normal limits except for their polarity properties. In conclusion, in vitro and 
in silico studies indicated that the relevant plant yields promising results 
regarding its potential to develop novel and effective medicational 
products.Communicated by Ramaswamy H. Sarma.

DOI: 10.1080/07391102.2023.2204496
PMID: 37098809 [Indexed for MEDLINE]


5. Plants (Basel). 2023 Mar 24;12(7):1432. doi: 10.3390/plants12071432.

Metabolomic Study of Flavonoids in Camellia drupifera under Aluminum Stress by 
UPLC-MS/MS.

Wang Y(1), Cheng J(1), Wei S(1), Jiang W(1), Li Y(1), Guo W(1), Dai W(1), Liao 
B(1).

Author information:
(1)College of Horticulture and Landscape Architecture, Zhongkai University of 
Agriculture and Engineering, Guangzhou 510225, China.

Aluminum (Al) affects the yield of forest trees in acidic soils. The oil tea 
plant (Camellia drupifera Lour.) has high Al tolerance, with abundant phenolic 
compounds in its leaves, especially flavonoid compounds. The role of these 
flavonoids in the Al resistance of oil tea plants is unclear. In this 
metabolomic study of C. drupifera under Al stress, ultra-pressure liquid 
chromatography coupled with tandem mass spectrometry (UPLC-MS/MS) was utilized 
to identify metabolites, while principal component analysis, cluster analysis, 
and orthogonal partial least squares discriminant analysis were applied to 
analyze the data on the flavonoid metabolites. The leaf morphology of C. 
drupifera revealed significant damage by excess aluminum ions under each 
treatment compared with the control group. Under Al stress at 2 mmol/L (GZ2) and 
4 mmol/L (GZ4), the total flavonoid content in C. drupifera leaves reached 24.37 
and 35.64 mg/g, respectively, which are significantly higher than the levels 
measured in the control group (CK) (p < 0.01). In addition, we identified 25 
upregulated and 5 downregulated metabolites in the GZ2 vs. CK comparison and 31 
upregulated and 7 downregulated flavonoid metabolites in GZ4 vs. CK. The results 
demonstrate that different levels of Al stress had a significant influence on 
the metabolite profile of C. drupifera. It was found that the abundance of the 
24 differential flavonoid metabolites was gradually elevated with increasing 
concentrations of Al stress, including catechin, epicatechin, 
naringenin-7-glucoside, astilbin, taxifolin, miquelianin, quercitrin, and 
quercimeritrin. Moreover, the most significant increase in antioxidant activity 
(about 30%) was observed in C. drupifera precultured in leaf extracts containing 
7.5 and 15 μg/mL of active flavonoids. The qRT-PCR results showed that the 
expression levels of key genes involved in the synthesis of flavonoids were 
consistent with the accumulation trends of flavonoids under different 
concentrations of Al. Therefore, our results demonstrate the key role of 
flavonoid compounds in the oil tea plant C. drupifera in response to Al stress, 
which suggests that flavonoid metabolites in C. drupifera, as well as other 
aluminum-tolerant plants, may help with detoxifying aluminum.

DOI: 10.3390/plants12071432
PMCID: PMC10097190
PMID: 37050058

Conflict of interest statement: The authors declare no conflict of interest.