Sofosbuvir Polymorphs Distinguished by Linearly and Circularly Polarized Raman Microscopy

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00602591" target="_blank" >RIV/61388963:_____/24:00602591 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/24:73626815 RIV/60461373:22340/24:43931309

Výsledek na webu

<a href="https://doi.org/10.1021/acs.analchem.4c03573" target="_blank" >https://doi.org/10.1021/acs.analchem.4c03573</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.analchem.4c03573" target="_blank" >10.1021/acs.analchem.4c03573</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Sofosbuvir Polymorphs Distinguished by Linearly and Circularly Polarized Raman Microscopy

Popis výsledku v původním jazyce

Most currently marketed pharmaceuticals are manufactured in the solid state, where the bioavailability of the active pharmaceutical ingredient (API) can be optimized through different polymorphs, cocrystals, solvates, or salts. Efficient techniques are needed to monitor the structure of pharmaceuticals during production. Here, we explore the potential of linearly and circularly polarized Raman microscopy for distinguishing three polymorphs of sofosbuvir, an antiviral drug used to treat hepatitis C. Raman spectra were recorded on a Raman microscope for a polycrystalline API diluted in a KBr matrix. To understand spectral features including the low-frequency region, we simulated band frequencies and intensities using quantum-chemical computational strategies based on cluster and transfer approaches. Very good agreement was achieved between simulated and experimental intensities. The 20 to 200 cm-1 wavenumber region appeared particularly useful for polymorph discrimination already based on unpolarized measurements. The depolarization ratios obtained from linearly polarized Raman spectra made the distinction even more reliable. Moreover, circularly polarized Raman spectra and normalized degrees of circularity provided useful additional information and revealed several tentative markers of the different polymorphs of sofosbuvir. Although in some spectral regions the differences were less obvious, the results indicate that polarized Raman microscopy is a handy tool for discriminating between polymorphs of APIs and other compounds.

Název v anglickém jazyce

Sofosbuvir Polymorphs Distinguished by Linearly and Circularly Polarized Raman Microscopy

Popis výsledku anglicky

Most currently marketed pharmaceuticals are manufactured in the solid state, where the bioavailability of the active pharmaceutical ingredient (API) can be optimized through different polymorphs, cocrystals, solvates, or salts. Efficient techniques are needed to monitor the structure of pharmaceuticals during production. Here, we explore the potential of linearly and circularly polarized Raman microscopy for distinguishing three polymorphs of sofosbuvir, an antiviral drug used to treat hepatitis C. Raman spectra were recorded on a Raman microscope for a polycrystalline API diluted in a KBr matrix. To understand spectral features including the low-frequency region, we simulated band frequencies and intensities using quantum-chemical computational strategies based on cluster and transfer approaches. Very good agreement was achieved between simulated and experimental intensities. The 20 to 200 cm-1 wavenumber region appeared particularly useful for polymorph discrimination already based on unpolarized measurements. The depolarization ratios obtained from linearly polarized Raman spectra made the distinction even more reliable. Moreover, circularly polarized Raman spectra and normalized degrees of circularity provided useful additional information and revealed several tentative markers of the different polymorphs of sofosbuvir. Although in some spectral regions the differences were less obvious, the results indicate that polarized Raman microscopy is a handy tool for discriminating between polymorphs of APIs and other compounds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GA24-10558S" target="_blank" >GA24-10558S: Vývoj chirální vibrační spektroskopie pro systémy v tuhém stavu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Analytical Chemistry

ISSN

0003-2700

e-ISSN

1520-6882

Svazek periodika

96

Číslo periodika v rámci svazku

48

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

18983-18993

Kód UT WoS článku

001360687500001

EID výsledku v databázi Scopus

2-s2.0-85209767161