Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to Nucleosome
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F25%3A00605573" target="_blank" >RIV/68081707:_____/25:00605573 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/25:73629836 RIV/61989100:27740/25:10256709
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70035" target="_blank" >https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70035</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.70035" target="_blank" >10.1002/jcc.70035</a>
Alternative languages
Result language
angličtina
Original language name
Atomistic Insights Into Interaction of Doxorubicin With DNA: From Duplex to Nucleosome
Original language description
Doxorubicin (DOX) is a widely used chemotherapeutic agent known for intercalating into DNA. However, the exact modes of DOX interactions with various DNA structures remain unclear. Using molecular dynamics (MD) simulations, we explored DOX interactions with DNA duplexes (dsDNA), G-quadruplex, and nucleosome. DOX predominantly stacks on terminal bases of dsDNA and occasionally binds into its minor groove. In the G-quadruplex, DOX stacks on planar tetrads but does not spontaneously intercalate into these structures. Potential of mean force calculations indicate that while intercalation is the most energetically favorable interaction mode for DOX in dsDNA, the process requires overcoming a significant energy barrier. In contrast, DOX spontaneously intercalates into bent nucleosomal DNA, due to the increased torsional stress. This preferential intercalation of DOX into regions with higher torsional stress provides new insights into its mechanism of action and underscores the importance of DNA tertiary and quaternary structures in therapies utilizing DNA intercalation.
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
<a href="/en/project/EH22_008%2F0004587" target="_blank" >EH22_008/0004587: Technology Beyond Nanoscale</a><br>
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
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
1096-987X
Volume of the periodical
46
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
e70035
UT code for WoS article
001406650800001
EID of the result in the Scopus database
2-s2.0-85216255318