Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems
- Title
- Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems
- Abstract
- The methimazole (MZOL) adsorption by each of representative C24, 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…C24, MZOL…B12C12, and MZOL…Al12C12 complexes. However, the MZOL drug substance was decomposed in the MZOL…C24 system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL…B12C12 and MZOL…Al12C12 complexes; the MZOL…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.
- Scientific Type
- غير معروف
- Journal volume
- Vol 1241-Article nu 114884
- Collaboration type
- مشترك
- Publish Date
- September 21, 2024
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 2
- Scopus citation score
- 4.400000095
- Clarivate status
- Not In Clarivate
- Pub. Med. status
- Not In PubMed
- Author (Publication)
-
زهراء صباح غانم سعدالله
- Journal (Publication)
- Computational and Theoretical Chemistry
- Publisher (Publication)
-
Elsevier
- ISSN
- 2210-271X
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Pharmacy
- Departement (Publication)
-
Department of Pharmacy