Conformational dynamics, isomerization, and biological activity of acridine-thiazolidinone hybrids: a combined experimental and theoretical study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00640271" target="_blank" >RIV/68378271:_____/25:00640271 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0371066" target="_blank" >https://hdl.handle.net/11104/0371066</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsomega.5c05347" target="_blank" >10.1021/acsomega.5c05347</a>

Result language
angličtina
Original language name
Conformational dynamics, isomerization, and biological activity of acridine-thiazolidinone hybrids: a combined experimental and theoretical study
Original language description
A new series of acridin-4-yl−based thiazolidinone derivatives was synthesized and structurally characterized using NMR, IR, HRMS, and single-crystal X-ray diffraction. NMR analysis in solution revealed signal multiplicity suggestive of isomeric or conformational heterogeneity. To investigate this behavior, we employed GFN2-xTB, DFT (PBE0-D4 and revDSD-PBEP86-D4), and ab initio molecular dynamics simulations. Theoretical results indicated a preference for nonplanar conformers due to steric hindrance and internal rotations, in agreement with experimental NMR and crystallographic data.
Czech name
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Czech description
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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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/LM2023065" target="_blank" >LM2023065: Material growth and measurement laboratory</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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