Turkish Journal of Chemistry
DOI
10.55730/1300-0527.3560
Abstract
In this paper, a new pharmaceutical cocrystal was synthesized using apigenin (AP) and pharmaceutically acceptable conformer nicotinamide (Nico), and the drug delivery between AP-Nico pharmaceutical cocrystal and human serum albumin (HSA) in vivo was studied at atomic scale. The pharmaceutical cocrystal was characterized using Fourier-transform infrared (FTIR) spectroscopy, 1H NMR spectroscopy, differential scanning calorimetry (DSC), and powder X-ray diffraction (PXRD), and the self-assembling mechanism was explored. The dissolution and cumulative release in vitro were investigated. Molecular dynamic (MD) simulation combined with fluorescence spectroscopy was used to study the delivery mechanism of AP-Nico to HSA. The results showed that AP was pharmaceutically cocrystallized with Nico, which formed a pharmaceutical cocrystal mainly through hydrogen interaction between the -OH groups of AP and ?NH2 groups of Nico. The solubility of the AP-Nico was 3 times higher than raw AP and the cumulative release rate was 71%. The fluorescence spectroscopy results showed that the AP-Nico pharmaceutical cocrystal bind with Sudlow?s site I inside the HSA molecule with hydrogen-bond interaction as the main force. The Sudlow?s site I of HSA conjugated with AP-Nico explains the conformational changes of HSA in-silico. This study provided a useful reference for synthesizing flavonoid pharmaceutical cocrystal to improve solubility and exploring the interaction mechanism while understanding its delivery mechanism in vivo.
Keywords
AP-Nico pharmaceutical cocrystal, HSA, drug delivery, interaction, molecular modeling
First Page
554
Last Page
571
Recommended Citation
SUN, Yuting; GUO, Ming; ZHAO, Xiaoxue; and Wu, Ronghui
(2023)
"Imaging supermolecular interactions of the pharmaceutical- cocrystal of apigeninnicotinamide binding with serum albumin,"
Turkish Journal of Chemistry: Vol. 47:
No.
3, Article 5.
https://doi.org/10.55730/1300-0527.3560
Available at:
https://journals.tubitak.gov.tr/chem/vol47/iss3/5