期刊
MINERALS
卷 8, 期 2, 页码 -出版社
MDPI
DOI: 10.3390/min8020061
关键词
halloysite; 5-aminosalicylic acid; surface adsorption; DFT calculations; force fields; nanotubes
资金
- Andalusian Government [RNM1897]
- MINECO [FIS2016-77692-C2-2P]
- Egyptian Cultural Affairs and Missions Sector, Ministry of Higher Education
Halloysite nanotubes are becoming interesting materials for drug delivery. The knowledge of surface interactions is important for optimizing this application. The aim of this work is to perform a computational study of the interaction between 5-aminosalicylic acid (5-ASA) drug and halloysite nanotubes for the development of modified drug delivery systems. The optimization of this nanotube and the adsorption of different conformers of the 5-ASA drug on the internal surface of halloysite in the presence and absence of water were performed using quantum mechanical calculations by using Density Functional Theory (DFT) and methods based on atomistic force fields for molecular modeling, respectively.
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