Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00642163" target="_blank" >RIV/68378271:_____/25:00642163 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/25:43899374 RIV/60461373:22340/25:43933219
Result on the web
<a href="https://hdl.handle.net/11104/0372097" target="_blank" >https://hdl.handle.net/11104/0372097</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S2052252525006785" target="_blank" >10.1107/S2052252525006785</a>
Alternative languages
Result language
angličtina
Original language name
Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis
Original language description
This study investigates venetoclax solvates and their nonsolvated forms through desolvation. Seven solvates were prepared and their structures solved from single-crystal X-ray diffraction data. Among these, two are cavity solvates while the remaining five are channel solvates, with three being isomorphous. Desolvation experiments led to two solvent-free crystalline polymorphs of venetoclax, forms A and B. Notably, the acetone solvate remained stable and did not convert to a nonsolvated form. Form B has a higher melting point and a faster intrinsic dissolution rate than form A. Advanced computational tools, including Solvate Analyser and CSD-Particle, provided insights into crystal surface properties and desolvation behaviour. Properties such as lattice energy, molecular interaction energy, attachment energy, surface rugosity and solvent arrangement within the crystal and on the surface were linked to solvate stability and subsequent transformation upon desolvation.n
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
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
IUCrJ
ISSN
2052-2525
e-ISSN
2052-2525
Volume of the periodical
12
Issue of the periodical within the volume
Sept
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
595-609
UT code for WoS article
001568630500010
EID of the result in the Scopus database
2-s2.0-105015786529