Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The methimazole (MZOL) adsorption by each of representative C-24, B12C12, and Al12C12 fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL & mldr;C-24, MZOL & mldr;B12C12, and MZOL & mldr;Al12C12 complexes. However, the MZOL drug substance was decomposed in the MZOL & mldr;C-24 system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL & mldr;B12C12 and MZOL & mldr;Al12C12 complexes; the MZOL & mldr;B12C12 was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.
Açıklama
Anahtar Kelimeler
Controllable drug delivery, DFT, Interaction, Molecular adsorption, Nano-carrier
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1241
