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Computational toxicology and food safety assessment of Parkia timoriana phytoconstituents using quantitative structure-activity relationship (QSAR) modeling approaches

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Title Computational toxicology and food safety assessment of Parkia timoriana phytoconstituents using quantitative structure-activity relationship (QSAR) modeling approaches
 
Creator Nisa, Nisekhoto
Dinata, Roy
Arati, Chettri
Baraka1, Gumaa Abdelmuala Abdelgani
 
Subject Computational toxicology
Food safety
GC-MS
LC-MS/MS
Parkia timoriana
Quantitative structure-activity relationship modeling
Risk assessment
 
Description 896-918
As a lead compound, natural compounds have undergone extensive research in different enterprises. Since they might also
have other adverse effects, determining their toxicity is crucial. Computational methods can circumvent the main challenges
associated with assessing the toxicity of substances using in vivo and in vitro techniques, including time, money, labor, and the
use of animal models. Although Parkia timoriana (PT) has a significant economic potential, its exploitation has yet to be
thoroughly explored in terms of its toxicity and food safety. In PT seed pod extracts, 61 phytocompounds with a predominance
of alkaloids, flavonoids, and terpenoids were identified using GC-MS and LC-MS/MS analysis. Utilizing the TEST, OECD
QSAR toolkit, VEGA-HUB, Toxtree, and PASS tools, phytocompounds from PT were assessed for toxicity, food safety risk
assessment, and biological activity. The phytochemicals were tested on multiple species, including Daphnia magna, Pimephales
promelas, Tetrahymena pyriformis, and rats, to determine their toxicity using the QSAR-TEST tool. For aquatic and
mammalian organisms, the phytocompounds from PT were shown to be hazardous in the following four hierarchical orders: i)
P. promelas>T. pyriformis>D. magna>R. norvegicus, ii) P. promelas>D. magna>T. pyriformis>R. norvegicus, iii) D. magna>
P. promelas>T. pyriformis>R. norvegicus, and T. pyriformis>P. promelas>D. magna>R. norvegicus. Despite being nonbioaccumulative,
non-mutagenic, and non-carcinogenic in nature, the majority of phytocompounds were developmental toxins.
More than half of the phytochemicals derived from PT were highly toxic (Cramer oral toxicity) and manifested negative side
effects (with a lower NOAEL value).Most of the substances did not exhibit organ toxicity in the repeated dose toxicity test,
were bioavailable, metabolized by cytochrome-P450 pathway, and were excreted from the body. PASS predicted that the
examined phytoconstituents from PT were to demonstrate a wide range of anti-oxidant, free radical scavenger, antiinflammatory,
antiviral, anti-fungal, anti-neoplastic, antibacterial, and anti-protozoal activities. For the purpose of exploring
drug discovery, additional research of the phytocompounds on in vivo models is advised.
 
Date 2024-01-12T11:10:41Z
2024-01-12T11:10:41Z
2024-01
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63188
https://doi.org/10.56042/ijbb.v60i12.6933
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.60(12) [December 2023]