Theoretical investigation of covalent inhibitors targeting ricin
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F25%3A50022504" target="_blank" >RIV/62690094:18450/25:50022504 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01464f" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01464f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d5nj01464f" target="_blank" >10.1039/d5nj01464f</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical investigation of covalent inhibitors targeting ricin
Original language description
Ricin is a highly potent toxin derived from the seeds of the castor plant (Ricinus communis). Its extreme toxicity, ease of extraction, water solubility, and the absence of an effective antidote have led to its classification as a chemical warfare agent under Schedule 1A ("Toxic Chemicals") of the Chemical Weapons Convention. Concerns about ricin poisoning extend beyond deliberate acts, such as those linked to terrorist attacks, to include accidental exposures-particularly among workers involved in castor oil production and individuals who inadvertently ingest castor seeds. These risks underscore the urgent need for an effective antidote and have driven substantial research in this area. In this study, we present a novel approach targeting the catalytic subunit of ricin (RTA) using covalent inhibitors identified through computational methods. Virtual screening of nearly 80 000 commercially available covalent ligands, followed by covalent docking and successive rounds of molecular dynamics simulations, led to the identification of three potential covalent binders to Ser176 in the RTA active site. Our calculations indicate that these compounds can successfully form covalent bonds with the target residue. Moreover, they demonstrate stability within the RTA binding pocket prior to bond formation, further supporting their potential as effective covalent inhibitors.
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
10406 - Analytical chemistry
Result continuities
Project
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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
New journal of chemistry
ISSN
1144-0546
e-ISSN
1369-9261
Volume of the periodical
49
Issue of the periodical within the volume
31
Country of publishing house
GB - UNITED KINGDOM
Number of pages
16
Pages from-to
13591-13606
UT code for WoS article
001534124000001
EID of the result in the Scopus database
2-s2.0-105012385617