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

被引：5

作者：

Awad, Mahmoud E. ^{[1
,2
,3
]}

Escamilla-Roa, Elizabeth ^{[3
,4
]}

Borrego-Sanchez, Ana ^{[2
,3
]}

Viseras, Cesar ^{[2
,3
]}

Hernandez-Laguna, Alfonso ^{[3
]}

Ignacio Sainz-Diaz, C. ^{[3
]}

机构：

[1] Al Azhar Univ Cairo, Fac Sci, Dept Geol, Nasr City 11884, Egypt

[2] Univ Granada, Sch Pharm, Dept Pharm & Pharmaceut Technol, Granada 18071, Spain

[3] CSIC, UGR, Inst Andaluz Ciencias Tierra, Av Las Palmeras 4, Granada 18100, Spain

[4] Lulea Univ Technol, Dept Comp Sci Elect & Space Engn, S-97187 Lulea, Sweden

来源：

CLAY MINERALS | 2019年 / 54卷 / 01期

关键词：

kaolinite; 5-aminosalicylic acid; mesalazine; adsorption; surface; molecular modelling; atomistic calculations; pharmaceutical carrier; MONTMORILLONITE; IMPROVEMENT; KINETICS; PEPTIDE; METHANE; VALUES; DFT; CO2;

D O I：

10.1180/clm.2019.13

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：49 / 56

页数：8

共 39 条

[1] Molecular structures of benzoic acid and 2-hydroxybenzoic acid, obtained by gas-phase electron diffraction and theoretical calculations [J].

Aarset, Kirsten ;

Page, Elizabeth M. ;

Rice, David A. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (28) :9014-9019

[2] Release kinetics of 5-aminosalicylic acid from halloysite [J].

Aguzzi, C. ;

Viseras, C. ;

Cerezo, P. ;

Salcedo, I. ;

Sanchez-Espejo, R. ;

Valenzuela, C. .

COLLOIDS AND SURFACES B-BIOINTERFACES, 2013, 105 :75-80

[3]

ALLGAYER H, 1985, ARZNEIMITTEL-FORSCH, V35-2, P1457

[4] Kaolinite in pharmaceutics and biomedicine [J].

Awad, Mahmoud E. ;

Lopez-Galindo, Alberto ;

Setti, Massimo ;

El-Rahmany, Mahmoud M. ;

Viseras Iborra, Cesar .

INTERNATIONAL JOURNAL OF PHARMACEUTICS, 2017, 533 (01) :34-48

[5] Sodium Montmorillonite/Amine-Containing Drugs Complexes: New Insights on Intercalated Drugs Arrangement into Layered Carrier Material [J].

Bello, Murilo L. ;

Junior, Aridio M. ;

Vieira, Barbara A. ;

Dias, Luiza R. S. ;

de Sousa, Valeria P. ;

Castro, Helena C. ;

Rodrigues, Carlos R. ;

Cabral, Lucio M. .

PLOS ONE, 2015, 10 (03)

[6] Theoretical Study of the Atrazine Pesticide Interaction with Pyrophyllite and Ca2+ - Montmorillonite Clay Surfaces [J].

Belzunces, Bastien ;

Hoyau, Sophie ;

Benoit, Magali ;

Tarrat, Nathalie ;

Bessac, Fabienne .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (03) :133-143

[7]

BIOVIA, 2016, MAT STUD VERS 2016

[8] RIETVELD REFINEMENT OF THE KAOLINITE STRUCTURE AT 1.5-K [J].

BISH, DL .

CLAYS AND CLAY MINERALS, 1993, 41 (06) :738-744

[9] Long-term efficacy and safety of once-daily mesalazine granules for the treatment of active ulcerative colitis [J].

Bohm, Stephan Karl ;

Kruis, Wolfgang .

CLINICAL AND EXPERIMENTAL GASTROENTEROLOGY, 2014, 7 :369-383

[10] Biopharmaceutical improvement of praziquantel by interaction with montmorillonite and sepiolite [J].

Borrego-Sanchez, Ana ;

Carazo, Esperanza ;

Aguzzi, Carola ;

Viseras, Cesar ;

Ignacio Sainz-Diaz, C. .

APPLIED CLAY SCIENCE, 2018, 160 :173-179

← 1 2 3 4 →