Abstract
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.
Highlights
Andalusian Institute of Earth Sciences, CSIC-University of Granada, Av. de las Palmeras 4, Department of Pharmacy and Pharmaceutical Technology, Faculty of Pharmacy, University of Granada, Campus de Cartuja s/n, 18071 Granada, Spain
5-aminosalicylic acid (5-ASA) is an anti-inflammatory drug widely used in the treatment of different diseases, such as Crohn’s diseases, chronic bowel ulcerative colitis, and proctitis [1,2,3,4]
On atomistic force fields for molecular modeling and quantum mechanics calculations to predict the the aim of this work is to perform molecular modeling studies by methods based on interactions between the drug 5-ASA and the halloysite nanotube excipient, in order to explain the use atomistic force fields for molecular modeling and quantum mechanics calculations to predict the of theinteractions excipient for colon-targeted drug and delivery systems.nanotube excipient, in order to explain the between the drug 5-ASA
Summary
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. 5-aminosalicylic acid (5-ASA) is an anti-inflammatory drug widely used in the treatment of different diseases, such as Crohn’s diseases, chronic bowel ulcerative colitis, and proctitis [1,2,3,4]. Several studies on the interaction between drugs and different types of clays used as nanocarriers have been performed [15,16]
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