Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/44555601:13440/25:43899374 RIV/60461373:22340/25:43933219

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Unravelling venetoclax solvate behaviour: insights from crystal structures and computational surface analysis

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

IUCrJ

ISSN

2052-2525

e-ISSN

2052-2525

Svazek periodika

12

Číslo periodika v rámci svazku

Sept

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

595-609

Kód UT WoS článku

001568630500010

EID výsledku v databázi Scopus

2-s2.0-105015786529