Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube
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Halloysite5-aminosalicylic acidSurface adsorptionDFT calculationsForce fieldsNanotubes
Borrego Sánchez, A.: Awad, M.E. ;Sainz Díaz, C.I. Molecular Modeling of Adsorption of 5-Aminosalicylic Acid in the Halloysite Nanotube. Minerals 2018, 8, 61; doi:10.3390/min8020061.
SponsorshipThis work is funded by the Andalusian Government projects (RNM1897) and the MINECO project FIS2016-77692-C2-2P. It also supported by the Egyptian Cultural Affairs and Missions Sector (Plan 2013-2014), 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.