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Adsorption of 5-aminosalicylic acid on kaolinite surfaces at a molecular level

Published online by Cambridge University Press:  01 April 2019

Mahmoud E. Awad Open the ORCID record for Mahmoud E. Awad [Opens in a new window] ,
Elizabeth Escamilla-Roa ,
Ana Borrego-Sánchez ,
César Viseras ,
Alfonso Hernández-Laguna  and
C. Ignacio Sainz-Díaz
Mahmoud E. Awad*
Affiliation:
Department of Geology, Faculty of Science, Al Azhar University in Cairo, Nasr City, 11884, Egypt Department of Pharmacy and Pharmaceutical Technology, School of Pharmacy, University of Granada, 18071, Granada, Spain Instituto Andaluz de Ciencias de la Tierra, CSIC-UGR, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
Elizabeth Escamilla-Roa
Affiliation:
Instituto Andaluz de Ciencias de la Tierra, CSIC-UGR, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain Department of Computer Science, Electrical and Space Engineering, Luleå University of Technology, 97187 Luleå, Sweden
Ana Borrego-Sánchez
Affiliation:
Department of Pharmacy and Pharmaceutical Technology, School of Pharmacy, University of Granada, 18071, Granada, Spain Instituto Andaluz de Ciencias de la Tierra, CSIC-UGR, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
César Viseras
Affiliation:
Department of Pharmacy and Pharmaceutical Technology, School of Pharmacy, University of Granada, 18071, Granada, Spain Instituto Andaluz de Ciencias de la Tierra, CSIC-UGR, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
Alfonso Hernández-Laguna
Affiliation:
Instituto Andaluz de Ciencias de la Tierra, CSIC-UGR, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
C. Ignacio Sainz-Díaz
Affiliation:
Instituto Andaluz de Ciencias de la Tierra, CSIC-UGR, Av. de las Palmeras 4, 18100 Armilla, Granada, Spain
*
*E-mail: mawad@azhar.edu.eg
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Abstract

The application of clay minerals in therapeutics is becoming important due to their structural and surface physicochemical properties. 5-aminosalicylic acid (5-ASA) is a very common pharmaceutical drug and is used worldwide. The interactions between the 5-ASA molecule and both the aluminol and siloxane surfaces of kaolinite are studied by means of atomistic calculations using force fields based on empirical interatomic potentials and quantum mechanics calculations based on density functional theory. A conformational analysis of 5-ASA has been performed and the anion of 5-ASA was also studied. The calculated adsorption energy values indicate that 5-ASA is likely to be adsorbed on the kaolinite surfaces with greater affinity to the aluminol surface. Hence, kaolinite may be considered as a promising pharmaceutical carrier of 5-ASA.

Keywords

kaolinite5-aminosalicylic acidmesalazineadsorptionsurfacemolecular modellingatomistic calculationspharmaceutical carrier
Type
Article
Information
Clay Minerals , Volume 54 , Issue 1 , March 2019 , pp. 49 - 56
Copyright
Copyright © Mineralogical Society of Great Britain and Ireland 2019 

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Footnotes

Guest Associate Editor: Hendrik Heinz

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