Naslov
Spectroscopy and statistics - A powerful combination for drug compatibility evaluation

Autori
Jeličić, Mario-Livio ; Brusač, Edvin ; Amidžić Klarić, Daniela ; Nigović, Biljana ; Mornar, Ana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, ostalo

Izvornik
27th Croatian Meeting of Chemists and Chemical Engineers with international participation 5th Symposium Vladimir Prelog / Marković, Dean ; Meštrović, Ernest ; Namjesnik, Danijel ; Tomašić, Vesna - Zagreb : Hrvatsko kemijsko društvo, 2021, 256-256

Skup
27. hrvatski skup kemičara i kemijskih inženjera (27HSKIKI) ; 5. simpozij Vladimir Prelog

Mjesto i datum
Veli Lošinj, Hrvatska, 05.10.2021. - 08.10.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
balsalazide, olsalazine, folic acid, fixed-dose combination, physicochemical compatibility, FTIR, DSC, XRPD, chromatography

Sažetak
Fourier-transform infrared spectroscopy (FTIR) and X-ray powder diffraction (XRPD) are widely used techniques in the drug compatibility studies. As obtaining results in both techniques are based on the same principle sometimes the interpretation of obtained spectra can be difficult. Comparing obtained spectra of pure substances with the spectra of their blends can lead to ambiguous conclusions due to the overlapping of peaks in the obtained spectra. In this work we introduced a multivariate statistical approach, the principal component analysis (PCA) followed by cluster analysis (CA). Two 5-aminosalicylates (5-ASAs), olsalazine (OSZ) and balsalazide (BSZ) as well as their blends with folic acid (FA), prepared in different ratio (10:1, 5:1, 2:1, 1:1, 1:2, 1:5, 1:10), were measured using FTIR and XRPD and compared to evaluate any changes in the spectra which could indicate the chemical reaction of the components of blends. PCA followed by CA was performed on spectral region from 550 – 1800 cm-1 (using Pearson correlation, Euclidean distance measure and Ward’s agglomerative clustering). A 9 x 625 matrix was created. The number of rows represents the used 5-ASA and FA as well as their blends, whilst spectral data was placed in columns. In the case of BSZ and FA as well as OSZ and FA all blends were positioned in the plot in the increasing PC1 values as the ratio of 5-aminosalicylates reduces and FA share in blends increases, with the 1:1 being placed between measured blends. Placement of pure compounds and their blends in the PCA plot, as well as the formation of clusters in CA dendrogram, are in favour of BSZ/FA and OSZ/FA compatibility. Any deviation from the obtained order in which blends are positioned would indicate incompatibility between compounds, as well as the formation of clusters with random blends. Pearson’s correlation was calculated between obtained diffractogram of blend and theoretical diffractogram (calculated as the average of two spectra of pure compounds). Obtained correlation coefficients (r) for BSZ/FA and OSZ/FA blends are 0.99 and 0.98, respectively. High correlation value between observed and theoretical spectra indicates lack of component interaction. These results indicate that FA can be in the same formulation containing BSZ or OSZ.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA