New Insecticide Designed to Target Ecdysone Receptors of Bemisia tabaci
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F25%3A00636825" target="_blank" >RIV/68081707:_____/25:00636825 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14310/25:00141228
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acsagscitech.5c00066" target="_blank" >https://pubs.acs.org/doi/10.1021/acsagscitech.5c00066</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsagscitech.5c00066" target="_blank" >10.1021/acsagscitech.5c00066</a>
Alternative languages
Result language
angličtina
Original language name
New Insecticide Designed to Target Ecdysone Receptors of Bemisia tabaci
Original language description
Bemisia tabaci is a highly destructive pest that affects many crops worldwide. Its feeding behavior on phloem sap and secretion of honeydew on leaves leads to the accumulation of mold, which impairs photosynthesis and fruit quality. Additionally, it transmits more than 100 plant viruses, which interfere with plant growth and reduce crop productivity. In this work, we targeted the ecdysone receptor (EcR) of B. tabaci, as it is involved in metamorphosis, cell differentiation, and reproduction processes. The EcR sequence was retrieved from the UniProt database (A0A142K0N3), and multiple sequence alignment (MSA) revealed that the ligand-binding domain is conserved among other plant-destroying pests and insects. The EcR structure of B. tabaci (PDB ID: 1Z5X) was used for high-throughput virtual screening with 32,552 secondary metabolites, retrieved from the NPAtlas 2.0 database using iDock 2.2.3. The top 40 metabolites were selected based on their predicted binding energy by iDock 2.2.3 and redocked using AutoDock Vina 1.1.2. The complexes of the top four compounds with EcR were selected for molecular dynamics simulation (total simulation time: 0.5 mu s) and compared with the apo-EcR structure. Additionally, umbrella sampling simulations were performed for 1.64 mu s. The insecticide-like properties and toxicity of the four metabolites were compared with conventional pesticides such as ponasterone A. Our computational predictions suggest that NPA008492, NPA006374, NPA012964, and NPA012752 are potential lead molecules and promising candidates for experimental validation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Agricultural Science & Technology
ISSN
2692-1952
e-ISSN
2692-1952
Volume of the periodical
5
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
1096-1104
UT code for WoS article
001485354500001
EID of the result in the Scopus database
2-s2.0-105004902630