Psychoactive Plant Database - Neuroactive Phytochemical Collection

1. Biomed Res Int. 2024 Oct 29;2024:2023620. doi: 10.1155/2024/2023620.
eCollection  2024.

A Comprehensive Review on Potential In Silico Screened Herbal Bioactive 
Compounds and Host Targets in the Cardiovascular Disease Therapy.

Zarenezhad E(1), Hadi AT(2), Nournia E(3), Rostamnia S(4), Ghasemian A(1).

Author information:
(1)Noncommunicable Diseases Research Center, Fasa University of Medical 
Sciences, Fasa, Iran.
(2)Womens Obstetrics & Gynecology Hospital, Ministry of Health, Al Samawah, 
Iraq.
(3)Cardiology Department, Hamadan University of Medical Sciences, Hamedan, Iran.
(4)Organic and Nano Group, Department of Chemistry, Iran University of Science 
and Technology, PO Box 16846-13114, Tehran, Iran.

Herbal medicines (HMs) have deciphered indispensable therapeutic effects against 
cardiovascular disease (CVD) (the predominant cause of death worldwide). The 
conventional CVD therapy approaches have not been efficient and need alternative 
medicines. The objective of this study was a review of herbal bioactive compound 
efficacy for CVD therapy based on computational and in silico studies. HM 
bioactive compounds with potential anti-CVD traits include campesterol, 
naringenin, quercetin, stigmasterol, tanshinaldehyde, Bryophyllin A, Bryophyllin 
B, beta-sitosterol, punicalagin, butein, eriodyctiol, butin, luteolin, and 
kaempferol discovered using computational studies. Some of the bioactive 
compounds have exhibited therapeutic effects, as followed by in vitro 
(tanshinaldehyde, punicalagin, butein, eriodyctiol, and butin), in vivo 
(gallogen, luteolin, chebulic acid, butein, eriodyctiol, and butin), and 
clinical trials (quercetin, campesterol, and naringenin). The main mechanisms of 
action of bioactive compounds for CVD healing include cell signaling and 
inhibition of inflammation and oxidative stress, decrease of lipid accumulation, 
and regulation of metabolism and immune cells. Further experimental studies are 
required to verify the anti-CVD effects of herbal bioactive compounds and their 
pharmacokinetic/pharmacodynamic features.

Copyright © 2024 Elham Zarenezhad et al.

DOI: 10.1155/2024/2023620
PMCID: PMC11537750
PMID: 39502274 [Indexed for MEDLINE]

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


2. Phytochem Anal. 2024 Nov 4. doi: 10.1002/pca.3464. Online ahead of print.

Study on the Mechanism of Raspberry (Rubi fructus) in Treating Type 2 Diabetes 
Based on UPLC-Q-Exactive Orbitrap MS, Network Pharmacology, and Experimental 
Validation.

Wang X(1)(2), Zhang X(1), Liao Q(1), Rui X(1), Wang R(3).

Author information:
(1)Department of Pharmacy, AnHui College of Traditional Chinese Medicine, Wuhu, 
China.
(2)Wuhu Modern Technology Research and Development Center of Chinese Herbal 
Medicine and Functional Food, Wuhu, China.
(3)College of Pharmacy, Dali University, Dali, China.

AIM: The aim of this study is to analyze the chemical composition of raspberry 
using liquid chromatography-mass spectrometry (LC-MS) technology, predict the 
potential effects of raspberry in treating type 2 diabetes through network 
pharmacology, and conduct preliminary validation through in vitro experiments.
METHODS: A Waters CORTECS C18 column (3.0 mm × 100 mm, 2.7 μm) was used; mobile 
phase A consisted of 0.1% formic acid in water and mobile phase B consisted of 
0.1% formic acid in acetonitrile. Gradient elution was performed with full-scan 
mode in both positive and negative ion modes, covering a mass range of m/z 
100-1500. The chemical components of raspberry were analyzed and identified 
based on secondary spectra from databases and relevant literature. The disease 
targets related to type 2 diabetes were searched, and protein-protein 
interaction network analysis as well as gene ontology (GO) and Kyoto 
Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were 
conducted on the intersecting targets of the active components of raspberry and 
the disease. HepG2 cells were used for experimental validation, with high 
glucose-induced insulin resistance models established. The CCK-8 method was 
employed to assess the effects of raspberry on cell proliferation, while Western 
blotting was used to measure the expression of proteins related to the AGE/RAGE 
signaling pathway.
RESULTS: A total of 47 components were identified, including 10 organic acids, 
15 flavonoids, 12 phenols, 2 alkaloids, 4 terpenoids, 1 miscellaneous compound, 
1 stilbene, 1 steroid and its derivatives, and 1 diterpenoid. Through database 
screening, seven active components were identified: kaempferol, epicatechin, 
ellagic acid, crocetin, stigmasterol, fisetin, and isorhamnetin. KEGG and GO 
results indicated that the therapeutic effects of raspberry on type 2 diabetes 
may be related to the advanced glycation end product (AGE)- receptor for 
advanced glycation end product (RAGE) signaling pathway. Establishment of an 
insulin resistance model in HepG2 cells demonstrated that, compared to the 
control group, the raspberry treatment group upregulated p53 protein expression 
while downregulating the expression of RAGE, Akt1, and Caspase-3 proteins.
CONCLUSION: This study preliminarily elucidates that the therapeutic effects of 
raspberry in treating type 2 diabetes may be mediated through the inhibition of 
the AGE-RAGE signaling pathway, providing important references for the study of 
the pharmacological basis and clinical application of raspberry.

© 2024 John Wiley & Sons Ltd.

DOI: 10.1002/pca.3464
PMID: 39496506


3. Int J Mol Cell Med. 2024;13(3):234-247. doi: 10.22088/IJMCM.BUMS.13.3.234.

An In Silico Study of Transforming Growth Factor-β Inhibitors: A Potential 
Target for Diabetic Nephropathy Treatment with Active Compounds from the Active 
Fraction of Physalis angulata.

Rahayu I(1)(2), Arfian N(3)(4), Timotius KH(2), Wahyuningsih MSH(5)(4).

Author information:
(1)Doctoral Program of the Faculty of Medicine, Public Health and Nursing, 
Universitas Gadjah Mada, Yogyakarta, Indonesia.
(2)Department of Biochemistry, Faculty of Medicine and Health Sciences, 
Universitas Kristen Krida Wacana.
(3)Department of Anatomy, Faculty of Medicine, Public Health and Nursing, 
Universitas Gadjah Mada, Yogyakarta, Indonesia.
(4)Center for Herbal Medicine, Faculty of Medicine, Public Health and Nursing, 
Universitas Gadjah Mada, Yogyakarta, Indonesia.
(5)Department of Pharmacology and Therapy, Faculty of Medicine, Public Health 
and Nursing, Universitas Gadjah Mada, Yogyakarta, Indonesia.

Transforming growth factor beta (TGF-β) initiates epithelial-mesenchymal 
transition (EMT) in tubular and glomerular epithelial cells, resulting in 
excessive production and deposition of extracellular matrix through its 
interaction with TGF-β receptors, which play a crucial role in TGF-β signaling 
involving two receptor types, namely TGF-β type I (TβRI) and type II (TβRII). 
EMT contributes to the pathogenesis of interstitial renal fibrosis, a marker of 
end-stage kidney disease. This study aimed to identify the bioactive compounds 
in the active fraction of P. angulata and evaluate their ability to inhibit the 
TGF-β activity and their potential as drug candidates. The active components in 
the active fraction of P. angulata were analyzed using gas chromatography-mass 
spectrometry (GC-MS). The bioactive compound structures were obtained from the 
PubChem database, while the protein targets, TβRI and TβRII, were retrieved from 
the Protein Data Bank (PDB). The molecular docking analyses were performed using 
PyRx 0.8 and Discovery Studio. SwissADME was used to evaluate ligand properties 
and druglikeness. Three dominant active compounds were identified, namely 
palmitic acid, campesterol, and stigmasterol. In silico studies demonstrated 
strong energy bonds existed between TβRI and palmitic acid, campesterol, 
stigmasterol, and SB431542 with binding energy values of -5.7, -10, -9.4, and 
-10.9 kcal/mol, respectively. Similarly, they strongly bound to TβRII with 
binding energy values of -5.2, -7.1, -7.5, and -6.1 kcal/mol, respectively. All 
compounds meet Lipinski's criteria for druglikeness. Among the identified active 
compounds, campesterol exhibited the highest affinity for TβRI, while 
stigmasterol exhibited a strong affinity for TβRII. These findings suggested 
that the three compounds have potential as drug candidates.

© The Author(s).

DOI: 10.22088/IJMCM.BUMS.13.3.234
PMCID: PMC11530946
PMID: 39493514

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


4. Medicine (Baltimore). 2024 Oct 25;103(43):e40166. doi: 
10.1097/MD.0000000000040166.

Bioinformatics and network pharmacology discover the molecular mechanism of 
Liuwei Dihuang pills in treating cerebral palsy.

Wang L(1), Chen B(2)(3), Xie D(4)(5), Wang Y(4)(5).

Author information:
(1)Department of Operating Room, The Affiliated Hospital of Southwest Medical 
University, Southwest Medical University, Luzhou, China.
(2)Department of Rehabilitation, The Affiliated Hospital of Southwest Medical 
University, Southwest Medical University, Luzhou, China.
(3)Department of Rehabilitation Science, Hong Kong Polytechnic University, Hong 
Kong, China.
(4)Pediatric Surgery, The Affiliated Hospital of Southwest Medical University, 
Southwest Medical University, Luzhou, China.
(5)Sichuan Clinical Research Center for Birth Defects, the Affiliated Hospital 
of Southwest Medical University, Southwest Medical University, Luzhou, China.

A collection of chronic central motor, postural, and activity restriction 
symptoms are referred to as cerebral palsy (CP). Previous research suggests that 
a number of perinatal variables, including hypoxia, may be linked to CP. And the 
pathophysiological process that causes brain injury in growing fetuses is mostly 
caused by amniotic fluid infection and intra-amniotic inflammation. Still, there 
is still much to learn about the molecular mechanism of CP. The goal of this 
study was to identify the molecular mechanism of Liuwei Dihuang pill (LWDHP) in 
the treatment of CP using network pharmacology and bioinformatics. The Chinese 
medicine database provided the LWDHP components and targets, the CP illness gene 
data set was gathered from a disease, and the expression profile of children 
with CP was chosen from anther database. Using the Kyoto Encyclopedia of Genes 
and Genomes and gene ontology databases, a network of interactions between 
proteins was created, and functional enrichment analysis was carried out. 
Analysis of traditional Chinese medicine found that the key active ingredients 
of LWDHP are quercetin, Stigmasterol and kaempferol. Through enrichment 
analysis, it was found that the hub genes for LWDHP treatment of CP are CXCL8, 
MMP9, EGF, PTGS2, SPP1, BCL2L1, MMP1, and AR. K EGG analysis found that LWDHP 
treatment of CP mainly regulates PI3K-Akt signaling pathway, IL-17 signaling 
pathway, Jak-STAT signaling pathway, NF-kappa B signaling pathway, etc. To 
summarize, LWDHP regulates immunological and inflammatory variables through a 
variety of components, targets, and signaling pathways, which plays a 
significant role in the development and management of CP.

Copyright © 2024 the Author(s). Published by Wolters Kluwer Health, Inc.

DOI: 10.1097/MD.0000000000040166
PMCID: PMC11521014
PMID: 39470545 [Indexed for MEDLINE]


5. Trop Life Sci Res. 2024 Oct;35(3):165-183. doi: 10.21315/tlsr2024.35.3.8. Epub
 2024 Oct 7.

Phytochemical Analysis, Antioxidant Activity and Bioassay-Guided Isolation of 
Acetylcholinesterase and Butyrylcholinesterase Inhibitors from Horsfieldia 
polyspherula Bark (Myristicaceae).

Idris M(1)(2), Azmi MN(1), Parmusivam T(3), Supratman U(4), Litaudon M(5), Awang 
K(6).

Author information:
(1)Natural Products and Synthesis Organic Research Laboratory, School of 
Chemical Sciences, Universiti Sains Malaysia, 11800 USM Pulau Pinang, Malaysia.
(2)Department of Chemistry, Federal University, Yusufari Road, Gashua, 671106 
Yobe, Nigeria.
(3)School of Pharmacy, Universiti Sains Malaysia, 11800 USM Pulau Pinang, 
Malaysia.
(4)Department of Chemistry, Faculty of Mathematics and Natural Sciences, 
Universitas Padjadjaran, 45363 Jatinangor, Indonesia.
(5)Institut de Chimie des Substances Naturelles, CNRS-ICSN UPR 01, Universite 
Paris-Sud 11, Av. de la Terrasse, 91198 Gif-sur-Yvette, France.
(6)Department of Chemistry, Faculty of Science, Universiti Malaya, 50603 Kuala 
Lumpur, Malaysia.

Alzheimer's disease (AD) is a neurodegenerative condition brought on by aging 
and characterised by progressive decline in cognitive function and abnormalities 
in the central cholnergic system. β-amyloid deposits, neurofibril tangle 
aggregation, oxidative stress or reduced level of acetylcholine are a few causes 
that have been linked to AD. In this study, the bioassay-guided isolation from 
ethyl acetate (EtOAc) extract of Horsfieldia polyspherula bark led to the 
isolation of nine compounds namely, 16-phenylhexadecanoic acid (1), 
undecylbenzene (2), 3,4-dihydroxybenzoic acid (3), dodecanoic acid (4), 
tetradecanoic acid (5), pentadecanoic acid (6), 1-tridecene (7), stigmasterol 
(8) and trimyristin (9). Phytochemical analysis revealed the presence of 
flavonoids, steroids, lignin, alkaloids, phytosterol and triterpenoids. The DPPH 
scavenging activity of EtOAc extract was related to the phenolic content (116.67 
± 16.98 GAE mg/g) and other non-phenolics such as lower fatty acids. Meanwhile, 
the DPPH scavenging activity was found to be concentration-dependent and 
correlated with both flavonoid and phenolic content. Furthermore, EtOAc and 
methanol (MeOH) extracts of H. polyspherula bark showed significant inhibitory 
activity at 100 μg/mL on acetylcholinesterase (AChE) and butyrylcholinesterase 
(BuChE), with EtOAc extract showing 77.2% and 64.1% inhibition and MeOH extract 
showing 37.5% and 39.2% inhibition, respectively. Additionally, the IC50 for 
BuChE and AChE of the EtOAc extract were found to be effective, with 15.41 ± 
0.78 μg/mL and 7.67 ± 0.13 μg/mL, respectively. Compound 1 exhibited dual 
inhibition of 40.99 ± 1.99 μM (BuChE) and 46.83 ± 2.44 μM (AChE), while 
compounds 2 and 3 showed IC50 values above 200 μM. This study revealed that this 
plant shows a significant potential as anti-cholinesterase focusing on 
acetylcholinesterase (AchE) and butyrylcholinesterase (BuChE). This is the first 
report on Horsfieldia polyspherula and their biological activity.

© Penerbit Universiti Sains Malaysia, 2024.

DOI: 10.21315/tlsr2024.35.3.8
PMCID: PMC11507974
PMID: 39464670