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Adsorption of 5-aminosalicylic acid on kaolinite surfaces at a molecular level
Department of Geology, Faculty of Science, Al Azhar University in Cairo.
Luleå University of Technology, Department of Computer Science, Electrical and Space Engineering, Space Technology.
2019 (English)In: Clay minerals, ISSN 0009-8558, E-ISSN 1471-8030, Vol. 54, no 1, p. 49-56Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Cambridge University Press, 2019. Vol. 54, no 1, p. 49-56
Keywords [en]
kaolinite, 5-aminosalicylic acid, mesalazine, adsorption, surface, molecular modelling, atomistic calculations, pharmaceutical carrier
National Category
Aerospace Engineering
Research subject
Atmospheric science
Identifiers
URN: urn:nbn:se:ltu:diva-73808DOI: 10.1180/clm.2019.13ISI: 000466848100005Scopus ID: 2-s2.0-85065158784OAI: oai:DiVA.org:ltu-73808DiVA, id: diva2:1313105
Note

Validerad;2019;Nivå 2;2019-06-10 (oliekm)

Available from: 2019-05-02 Created: 2019-05-02 Last updated: 2019-08-23Bibliographically approved

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Escamilla-Roa, Elizabeth

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