Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. Anal Methods. 2024 Nov 7. doi: 10.1039/d4ay01119h. Online ahead of print.

Promotion of a quality standard for Scutellariae radix based on the 
anti-inflammatory efficacy-oriented quality marker of the effect-constituent 
index.

Chen DN(1), Liu Q(1), Xue QQ(1), Zhou YQ(1), Wang MM(1), Liu HX(1), Liu X(2), 
Yin FZ(1).

Author information:
(1)College of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, 210023, 
P.R.China. yinfangzhou@njucm.edu.cn.
(2)School of Pharmacy, Suzhou Vocational Health College, Suzhou, 215009, 
P.R.China. chizhongyao@aliyun.com.

The quality control of herbal medicines is key to their clinical efficacy. The 
multi-component and multi-effect characteristics of herbal medicines have 
prompted scholars to clarify various factors related to quality evaluation 
through various methods. Nevertheless, the relationship between chemical 
properties and their associated clinical efficacy is little reflected in the 
quality control techniques currently in use. To address the issue, a novel 
herbal quality standard system based on the efficacy-oriented Q-marker of the 
effect-constituent index (ECI) is promoted in this study, using Scutellariae 
Radix (SR), a widely used herbal medicine with anti-inflammation, anti-tumor, 
anti-viral and other therapeutic effects, as a case study. Combined with 
chromatographic analysis and bioassay, four Q-markers including baicalin, 
baicalein, wogonin and oroxylin A were selected based on the anti-inflammatory 
efficacy of SR. The ECI model of SR was constructed by combining the content 
determination of the Q-markers via ultra-high-performance liquid 
chromatography-triple quadrupole mass spectroscopy (UHPLC-QqQ-MS/MS) with the 
corresponding biological potency obtained from the anti-inflammatory effects on 
tumor necrosis factor (TNF)-α and interleukin (IL)-6 production. Correlation 
analysis showed that the ECI was significantly correlated with the measured 
anti-inflammatory activity (p < 0.01). The ECI exhibited a good ability to 
determine and predict the bioeffect-based quality grade for SR. Overall, the 
construction and application of the ECI for SR in this study provides a 
beneficial reference for quality evaluation methods of other herbs with distinct 
effects and active ingredients.

DOI: 10.1039/d4ay01119h
PMID: 39508084


2. Cell Biochem Biophys. 2024 Nov 6. doi: 10.1007/s12013-024-01551-y. Online
ahead  of print.

Flavonoids of Euphorbia hirta inhibit inflammatory mechanisms via Nrf2 and NF-κB 
pathways.

Bai X(1), Li L(1), Wu Y(1), Jie B(2).

Author information:
(1)College of Life Sciences, Sichuan University, Chengdu, China.
(2)College of Life Sciences, Sichuan University, Chengdu, China. 
baijie@scu.edu.cn.

Euphorbia hirta has anti-inflammatory effects in traditional medicine, but its 
anti-inflammatory mechanism has not been explored at the cellular and molecular 
levels. To unravel these mechanisms, the main active components in the 65 and 
95% ethanol extracts of Euphorbia hirta were first identified by UPLC-Q-TOF/MS. 
Subsequently, potential anti-inflammatory targets and signaling pathways were 
predicted using network pharmacology and experimentally validated using RT-PCR 
and flow cytometry in a lipopolysaccharide (LPS)-induced inflammation model of 
RAW264.7 cells. The results revealed flavonoids as the key active components. 
Network pharmacology uncovered 71 potential anti-inflammation targets, with a 
protein-protein interaction (PPI) network highlighting 8 cores targets, 
including IL-6, TNF, NFκB and Nrf2 et al. Furthermore, Euphorbia hirta exerts 
anti-inflammation effects through modulation of Nrf2 and NF-κB signaling 
pathways. Specifically, the 65% ethanol extract of Euphorbia hirta (EE65) and 
quercitrin (HPG) exerted anti-inflammatory activity by inhibiting the expression 
of inflammatory genes associated with the NF-κB signaling pathway, whereas 
baicalein (HCS) suppressed cellular inflammation by promoting Nrf2-mediated 
antioxidant gene expression and enhancing apoptosis of inflammatory cells. The 
results of the study suggest that Euphorbia hirta has potential for the 
development of anti-inflammatory drugs.

© 2024. The Author(s), under exclusive licence to Springer Science+Business 
Media, LLC, part of Springer Nature.

DOI: 10.1007/s12013-024-01551-y
PMID: 39505796


3. Comput Biol Med. 2024 Nov 5;183:109286. doi: 10.1016/j.compbiomed.2024.109286.
 Online ahead of print.

In silico exploration of phytochemicals as inhibitors for acute myeloid leukemia 
by targeting LIN28A gene: A cheminformatics study.

Hassan A(1), Hassanein SE(2), Elabsawy EA(3).

Author information:
(1)Department of Bioinformatics, Genetic Engineering and Biotechnology Research 
Institute (GEBRI), University of Sadat City, Sadat, 32897, Egypt. Electronic 
address: amrhassan.nanotechnology@gmail.com.
(2)Agricultural Genetic Engineering Research Institute (AGERI), Agriculture 
Research Center (ARC), Giza, Egypt; Bioinformatics Program, School of 
Biotechnology, Nile University, Giza, Egypt.
(3)Department of Bioinformatics, Genetic Engineering and Biotechnology Research 
Institute (GEBRI), University of Sadat City, Sadat, 32897, Egypt.

BACKGROUND: Recent discoveries have illustrated that Lin28A is an oncogene in 
various cancers, particularly acute myeloid leukemia (AML). The upregulation of 
Lin28A can actively contribute to tumorigenesis and migration processes in 
multiple organs. Hence, the inhibition of Lin28A can be achieved by applying 
phytochemical herbals and targeting Lin28A protein using a computer-aided drug 
design (CAAD) approach.
METHODS: In this study, we comprehensively applied several bioinformatics tools, 
including gene ontologies, gene enrichment analysis, and protein-protein 
interactions (PPI), to determine the biological pathways, functional gene 
ontology, and biological pathway. Furthermore, we investigated a list of 
phytochemical herbs as a candidate drug by applying a computation technique 
involving molecular docking, density functional theory (DFT), molecular dynamics 
simulation (MDs), and pharmacokinetic and physiochemical properties by applying 
the SwissADME, pkCSM, and Molsoft LLC web-servers.
RESULTS: The Lin28A gene is related to two significant enrichment pathways, 
including proteoglycans in cancer and the pluripotency of stem cells through 
interactions with different genes such as MAPK12, MYC, MTOR, and PIK3CA. 
Interestingly, limonin, 18β Glycyrrhetic Acid, and baicalein have the highest 
binding energy scores of -8.4, -8.2, and -7.3 kcal/mol, respectively. The DFT 
study revealed that baicalein has a higher reactivity than limonin and 
18β-Glycyrrhetic due to a small energy gap between LUMO and HUMO. Molecular 
dynamics simulation exhibited that baicalein complex with Lin28A protein is more 
stable than other complexes during simulation time due to low fluctuation with 
simulation periods as compared with other complexes, which indicated that 
baicalein was more fitting to docking and combining in the protein cave because 
of the largest number of H-bonds available for the docking simulation process. 
Furthermore, the drug-likeness and ADMET profiles revealed the activity of 
limonin, baicalein, and 18β-glycyrrhizic Acid, which possess significant 
inhibiting Lin28A proteins.
CONCLUSION: This study elucidated that baicalein, 18β-glycyrrhizic, and limonin 
may be applied as potential candidates for targeting Lin28A as an active 
oncogene for acute myeloid leukemia.

Copyright © 2024 Elsevier Ltd. All rights reserved.

DOI: 10.1016/j.compbiomed.2024.109286
PMID: 39504779

Conflict of interest statement: Declaration of competing interest The authors 
declare that they have no known competing financial interests or personal 
relationships that could have appeared to influence the work reported in this 
paper.


4. Front Pharmacol. 2024 Oct 15;15:1465827. doi: 10.3389/fphar.2024.1465827. 
eCollection 2024.

Computational identification of Vernonia cinerea-derived phytochemicals as 
potential inhibitors of nonstructural protein 1 (NSP1) in dengue virus 
serotype-2.

Hossain MS(#)(1), Hasnat S(#)(2)(3), Akter S(4), Mim MM(1), Tahcin A(5), Hoque 
M(1), Sutradhar D(1), Keya MAA(1), Sium NR(1), Hossain S(6), Masuma R(1), Rakib 
SH(7), Islam MA(8), Islam T(3), Bhattacharya P(9), Hoque MN(2).

Author information:
(1)Department of Pharmacy, Jahangirnagar University, Dhaka, Bangladesh.
(2)Molecular Biology and Bioinformatics Laboratory, Department of Gynecology, 
Obstetrics and Reproductive Health, Bangabandhu Sheikh Mujibur Rahman 
Agricultural University, Gazipur, Bangladesh.
(3)Institute of Biotechnology and Genetic Engineering, Bangabandhu Sheikh 
Mujibur Rahman Agricultural University, Gazipur, Bangladesh.
(4)Department of Pharmacy, Comilla University, Comilla, Bangladesh.
(5)Department of Biochemistry and Molecular Biology, Noakhali Science and 
Technology University, Noakhali, Bangladesh.
(6)Department of Pharmacy, ASA University Bangladesh, Dhaka, Bangladesh.
(7)Electrical and Electronic Engineering, University of Asia Pacific, Dhaka, 
Bangladesh.
(8)Advanced Molecular Lab, Department of Microbiology, President Abdul Hamid 
Medical College, Karimganj, Bangladesh.
(9)COVID-19 Research, Department of Sustainable Development, Environmental 
Science and Engineering, KTH Royal Institute, Stockholm, Sweden.
(#)Contributed equally

BACKGROUND: Dengue virus (DENV) infection, spread by Aedes aegypti mosquitoes, 
is a significant public health concern in tropical and subtropical regions. 
Among the four distinct serotypes of DENV (DENV-1 to DENV-4), DENV-2 is 
associated with the highest number of fatalities worldwide. However, there is no 
specific treatment available for dengue patients caused by DENV-2.
OBJECTIVE: This study aimed to identify inhibitory phytocompounds in silico in 
Vernonia cinerea (V. cinerea), a widely used traditional medicinal plant, for 
treating DENV-2 associated illnesses.
METHODS: The chemical structures of 17 compounds from V. cinerea were sourced 
from the Indian Medicinal Plants, Phytochemistry, and Therapeutics (Vivek-Ananth, R. P., Mohanraj, K., Sahoo, A. K., & Samal, A. (2023). IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants. ACS omega, 8(9), 8827–8845. https://doi.org/10.1021/acsomega.3c00156) 
database. These compounds underwent geometry optimization, were screened against 
nonstructural protein 1 (NSP1) of DENV-2, and further validated through 
molecular dynamics simulations (MDS). Baicalein, an established drug against 
DENV-2, was used for validation in molecular screening, MDS, and MM-GBSA 
analyses.
RESULTS: Among these compounds, Beta-amyrin, Beta-amyrin acetate, Chrysoeriol, 
Isoorientin, and Luteolin showed promising potential as inhibitors of the NSP1 
of DENV-2, supported by the results of thermodynamic properties, molecular 
orbitals, electrostatic potentials, spectral data and molecular screening. 
Besides, these compounds adhered to the Lipinski's "rule of 5", showing no 
hepatotoxicity/cytotoxicity, with mixed mutagenicity, immunotoxicity, and 
carcinogenicity. Furthermore, final validation through MDS confirmed their 
potential, demonstrating stable tendencies with significant inhibitory 
activities against NSP1 of DENV-2 over the control drug Baicalein. Among the 
screened compounds, Chrysoeriol emerged as the most promising inhibitor of NSP1 
of DENV-2, followed by Luteolin and Isoorientin.
CONCLUSION: Taken together, our results suggest that Chrysoeriol is the best 
inhibitor of NSP1 of DENV-2, which could be evaluated as a therapeutic agent or 
a lead compound to treat and manage DENV-2 infections.

Copyright © 2024 Hossain, Hasnat, Akter, Mim, Tahcin, Hoque, Sutradhar, Keya, 
Sium, Hossain, Masuma, Rakib, Islam, Islam, Bhattacharya and Hoque.

DOI: 10.3389/fphar.2024.1465827
PMCID: PMC11518830
PMID: 39474614

Conflict of interest statement: 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.


5. Curr Protein Pept Sci. 2024 Oct 25. doi: 10.2174/0113892037325783240912072039.
 Online ahead of print.

A Study on the Rationality of Baicalein in the Treatment of Osteoporosis: A 
Narrative Review.

Li Q(1), Ma X(2), Xu X(1), Zhang C(1), Wang W(2).

Author information:
(1)Shandong University of Traditional Chinese Medicine; Jinan, Shandong 
Province; 250014, USA.
(2)Affiliated Hospital of Shandong University of Traditional Chinese Medicine, 
Jinan250014, China.

Baicalein (BN) is an active ingredient naturally present in Chinese herbs, such 
as Scutellaria baicalein, Coptis chinensis, and Dendrobium officinale. It has a 
variety of pharmacological activities, including antioxidant, anti-inflammatory 
and antibacterial effects. Therefore, Baicalein (BN) is widely used in the field 
of medicine and is considered a potential natural medicine. Osteoporosis (OP) is 
a bone metabolic disease characterized by decreased bone mineral density and 
bone structure destruction, which is mainly caused by decreased bone formation 
and increased bone resorption. With the continuous development of molecular 
biology, the signaling pathways and gene targets of bone metabolism are also 
expanding. Recent studies have shown that baicalein may affect the function of 
osteoblasts, osteoclasts, and bone marrow mesenchymal stem cells through 
MAPK/ERK and MAPKs/NF-κB signaling pathways, so as to have a therapeutic effect 
on OP. However, the specific mechanism of baicalein in the treatment of OP is 
still unclear. This article reviews the literature, analyzes and summarizes the 
mechanism of action of baicalein, and discusses its potential in the prevention 
and treatment of OP, so as to provide a basis for the clinical application of 
baicalein.

Copyright© Bentham Science Publishers; For any queries, please email at 
epub@benthamscience.net.

DOI: 10.2174/0113892037325783240912072039
PMID: 39473099