Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. 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.


2. Nat Prod Res. 2024 Oct 23:1-7. doi: 10.1080/14786419.2024.2418448. Online
ahead  of print.

Development of hydro-distillation extraction and macroporous resin enrichment 
method for GC-MS chemical profiling of volatile components in the dried root of 
Gentiana dahurica Fisch.

Ji W(1), Nie X(1), Sun L(2), Wang Y(1), Tian S(1)(3), Li D(1).

Author information:
(1)College of Pharmaceutical Science, Soochow University, Suzhou, P.R. China.
(2)Anlab (Jiangsu) Pharmaceutical Technology Co., Ltd, Suzhou, P.R. China.
(3)Jiangsu Province Engineering Research Center of Precision Diagnostics and 
Therapeutics Development, Soochow University, Suzhou, PR China.

The dried root of Gentiana dahurica Fisch. has an intensive flavour, which 
suggests the presence of volatile compounds. Thus, this study aimed to develop 
an effective extraction method for GC-MS profiling of volatile compounds of G. 
dahurica. Hydro-distillation and subsequent resin enrichment (HDRE) was 
developed and applied to the analysis of G. dahurica in comparison with 
simultaneous distillation and extraction (SDE), and ultrasonic assisted 
dichloromethane extraction (uDCM). The major components were azulene (33.83%), 
1-hexanoic acid (14.19%) and octanoic acid (11.39%) in the HDRE; octanoic acid 
(17.24%), nonanoic acid (13.29%) and 2,4-di-t-butylphenol (12.73%) in the SDE; 
and α-amyrin (25.05%), β-amyrin acetate (15.11%) and β-amyrone (4.61%) in the 
uDCM. Moreover, the HDRE extract was shown to have certain antimicrobial 
activity against four bacterial strains. Thus, the HDRE method is a promising 
sample preparation method for GC-MS chemical profiling of volatile components of 
the dried roots of medicinal plants.

DOI: 10.1080/14786419.2024.2418448
PMID: 39440599


3. Chem Biodivers. 2024 Sep 5:e202401270. doi: 10.1002/cbdv.202401270. Online
ahead  of print.

In Vitro and In Silico Studies of the Biological Activities of Some Secondary 
Metabolites Belonging to Ficus sur Forssk (Moraceae): Towards Optimization of 
Wighteone Metabolite.

Ngoh Misse Mouelle E(1), Foundikou Nsangou M(1), Fofack HMT(1), Mboutchak D(1), 
Koliye PR(1), Amana Ateba B(1), Ntie-Kang F(2)(3)(4), Akone SH(1)(5), Ngeufa 
Happi E(1).

Author information:
(1)Department of Chemistry, Faculty of Science, University of Douala, P.O. Box 
24157, Douala, Cameroon.
(2)Department of Chemistry, Faculty of Science, University of Buea, P.O. Box 63, 
Buea, Cameroon.
(3)Centre for Drug Discovery, Faculty of Science, University of Buea, P.O. Box 
63, Buea, Cameroon.
(4)Institute of Pharmacy, Martin-Luther University Halle-Wittenberg, Halle 
(Saale), Germany.
(5)Department of Microbial Natural Products (MINS), Helmholtz-Institute for 
Pharmaceutical Research Saarland (HIPS), University of Saarland, D- 66123, 
Saarbrücken, Germany.

Based on ethnomedicinal and chemotaxonomic records of Ficus plants, Ficus sur 
Forssk was studied in the search for bioactive compounds. Eleven known compounds 
including mixture α -amyrin acetate and β -amyrin acetate (1 and 2), lupeol (3), 
3β-acetoxy-olean-12-en-11-one (4), lupenyl acetate (5), taraxastan-3,20-diol 
(6), 3'- (3-methylbut-2-enyl) biochanin A (7), derrone (8), quercetin (9), 
stigmasterol (10), and stigmasterol glycoside (11) were isolated from stem barks 
of Ficus sur Forssk. Their structures were obtained through analysis of 
spectroscopic data 1D and 2D NMR), mass spectrometry, and by comparison of these 
data with the literature. Nine isolated compounds (1-7, 10, 11) were tested as 
the active wighteone metabolite previously isolated from the roots of this plant 
against the human HepG2 hepatocellular carcinoma cells and a small panel of 
sensitive microbial strains for structure- activity relationship purpose. The 
compounds didn't show any activity. With the aim of understanding the impact of 
the structural difference between wighteone metabolite and its analogs, the 
former were cross-docked to evaluate their anticancer properties via the 
apoptosis pathway. Wighteone metabolite proved to be the best ligand confirming 
its previous bioassay result. Thus, the current study lays the framework for the 
further optimization of wighteone metabolite regarding its anticancer activity.

© 2024 Wiley-VHCA AG, Zurich, Switzerland.

DOI: 10.1002/cbdv.202401270
PMID: 39236275


4. Heliyon. 2024 Jul 30;10(15):e35422. doi: 10.1016/j.heliyon.2024.e35422. 
eCollection 2024 Aug 15.

Phyto-pharmacological and computational profiling of Bombax ceiba Linn. Leaves 
revealed pharmacological properties against oxidation, hyperglycemia, pain, and 
diarrhea.

Taher MA(1)(2), Hossain MJ(3), Zahan MS(3), Hasan MM(4), Ferdous J(5), Rahman 
A(4), Khan M(2), Hosain MK(1), Rashid MA(1).

Author information:
(1)Phytochemical Research Laboratory, Department of Pharmaceutical Chemistry, 
Faculty of Pharmacy, University of Dhaka, Dhaka 1000, Bangladesh.
(2)Bangladesh Bangladesh Reference Institute for Chemical Measurements (BRiCM), 
Laboratory Road, Dhaka 1205, Bangladesh.
(3)Department of Pharmacy, School of Pharmaceutical Sciences, State University 
of Bangladesh, South Purbachal, Dhaka 1461, Bangladesh.
(4)Department of Chemistry, University of Dhaka, Dhaka 1000, Bangladesh.
(5)Department of Statistics, University of Dhaka, Dhaka 1000, Bangladesh.

The present study aimed to conduct phytochemical and pharmacological profiling 
of methanolic crude extract of leaves of Bombax ceiba Linn. via experimental and 
computational approaches. Six secondary metabolites were isolated 
chromatographically, and the structures were elucidated by extensive analyses of 
high-resolution 1H and 13C NMR data. The separated compounds were characterized 
as β-sitosterol (1), β-amyrin (2), β-amyrin acetate (3), β-amyrin palmitate (4), 
β-amyrone (5), and isoscopoletin (6). DPPH free radical scavenging assay, 
tail-tipping method, writhing assay, and castor oil-induced diarrheal mice 
methods, respectively, were used to assess the antioxidant, hypoglycemic, 
analgesic, and anti-diarrheal activities of the leaf extract of B. ceiba plant 
species. The study observed significant reductions (p < 0.05) in the level of 
blood glucose at 30, 60, 120, and 180 min following the administration of the 
crude extracts (200 mg/kg body weight (bw) and 400 mg/kg bw). These reductions 
occurred in a time-dependent manner. Additionally, both doses of the 
investigated extracts exhibited significant (p < 0.05) central and peripheral 
analgesic effects compared to morphine (2 mg/kg bw) and diclofenac sodium 
(50 mg/kg bw), respectively. Furthermore, the 400 mg/kg bw extract demonstrated 
anti-diarrheal activity, reducing 54.17 % of diarrheal episodes in mice compared 
to loperamide with 70.83 % inhibition. The computational investigations yielded 
results consistent with existing in vivo findings. The results obtained from 
molecular docking showed that the isolated compounds had a better or comparable 
binding affinity to the active binding sites of the glutathione reductase 
enzyme, mu-opioid receptor, cyclooxygenase 2 (COX-2), glucose transporter 3 
(GLUT 3), and kappa opioid receptor. These findings may indicate that the 
compounds isolated from the B. ceiba plant species have antioxidant, analgesic, 
hypoglycemic, and anti-diarrheal, properties. Consequently, it was inferred that 
the plant B. ceiba might be beneficial in dealing with oxidation, diarrhea, 
hyperglycemia, and pain. Nonetheless, further investigations are necessary to 
perform thorough phytochemical profiling and elucidate the exact mechanistic 
ways of the crude extract and the isolated phytoconstituents.

© 2024 The Authors.

DOI: 10.1016/j.heliyon.2024.e35422
PMCID: PMC11336592
PMID: 39170236

Conflict of interest statement: 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.


5. Plant Foods Hum Nutr. 2024 Aug 13. doi: 10.1007/s11130-024-01218-2. Online
ahead  of print.

Anti-ulcerogenic Potential of Kalanchoë gastonis-bonnieri Extracts in Male ICR 
Mice Model of Ethanol-induced Gastric Ulcers.

García-Pérez AA(1), Casales-Tlatilpa Y(1), Anaya-Tacuba JD(1), Corona-Oregón 
L(1), Castillo-Rodríguez RA(1)(2), Herrera-Ruiz M(3), Zamilpa A(4), Del 
Villar-Martínez AA(5).

Author information:
(1)Departamento de Biotecnología, Centro de Desarrollo de Productos Bióticos, 
Instituto Politécnico Nacional, Yautepec, C.P.62730, Morelos, México.
(2)Instituto Politécnico Nacional, CICATA Morelos, 62720, Atlacholoaya, Morelos, 
Mexico.
(3)Centro de Investigación Biomédica del Sur, Instituto Mexicano del Seguro 
Social, Argentina No.1, Col. Centro, Xochitepec, C.P.62790, Morelos, México.
(4)Centro de Investigación Biomédica del Sur, Instituto Mexicano del Seguro 
Social, Argentina No.1, Col. Centro, Xochitepec, C.P.62790, Morelos, México. 
azamilpa_2000@yahoo.com.mx.
(5)Departamento de Biotecnología, Centro de Desarrollo de Productos Bióticos, 
Instituto Politécnico Nacional, Yautepec, C.P.62730, Morelos, México. 
almangel8166@gmail.com.

Peptic ulcers (PU) are a breach in the mucosa of the digestive tract and are 
related to several factors including an altered immune system and an unbalanced 
diet. Current treatment carries to long-term complications; therefore, the use 
of medicinal plants is an alternative for several inflammatory diseases 
including ulcerative lesions. Kalanchoë gastonis-bonnieri, is a succulent plant 
and, has been used in traditional medicine against gastric ulcers, inflammation, 
and cancer among others. The main goal of this work was to analyze the 
anti-ulcerogenic potential of extracts from leaves of K. gastonis-bonnieri in an 
assay of ethanol-induced gastric ulcers. An ethanolic extract was obtained by 
maceration from fresh leaves of K. gastonis-bonnieri, and fractions were 
obtained through bipartition and chemical fractioning. The chemical 
characterization of the extract was made through HPLC, GC-MS, and NMR. Total 
extract and fractions showed an anti-ulcerogenic effect in specimens of male ICR 
mice with a gastric ulcer index (UI) of 3.27-5.47. The recorded effect is 
attributed to the presence of terpenoid compounds such as β-Amyrin acetate, 
which showed antioxidant properties and lessened formations of ulcers induced by 
ethanol administration in mice stomach.

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

DOI: 10.1007/s11130-024-01218-2
PMID: 39136830