Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube

Minerals

卷:8

Claro Ignacio Sainz-Díaz¹  Mahmoud E. Awad¹  Ana Borrego-Sánchez¹ 

[1] Andalusian Institute of Earth Sciences, University of Granada, Av. de las Palmeras 4, 18100 Granada, Spain;

关键词: halloysite;    5-aminosalicylic acid;    surface adsorption;    DFT calculations;    force fields;    nanotubes;   

DOI  :  10.3390/min8020061

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown