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Molecular modeling of adsorption of 5-aminosalicylic acid in the halloysite nanotube

AuthorsBorrego Sánchez, Ana ; Awad, Mahmoud E.; Sainz-Díaz, C. Ignacio
5-aminosalicylic acid
Surface adsorption
DFT calculations
Force fields
Issue Date11-Feb-2018
PublisherMultidisciplinary Digital Publishing Institute
CitationMinerals 8: 61 (2018)
AbstractHalloysite 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.
Publisher version (URL)http://dx.doi.org/10.3390/min8020061
Identifiersdoi: 10.3390/min8020061
issn: 2075-163X
Appears in Collections:(IACT) Artículos
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