Intercalation of Ciprofloxacin in Smectite: First Principles and molecular dynamics calculations

  • A. Lam Institute of Material Science and Technology (IMRE), University of Havana, Havana 10400, Cuba
  • G. Rojas-Lorenzo Instituto Superior de Tecnologías y Ciencias Aplicadas, Universidad de La Habana, La Habana 10600, Cuba
  • A. M. Ferrari Dipartimento di Chimica, Università di Torino, 10125 Torino, Italy
  • A. Rivera Institute of Material Science and Technology (IMRE), University of Havana, Havana 10400, Cuba
  • C. M. Zicovich-Wilson Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, 62209 Cuernavaca, Morelos, México
  • L. J. Alvarez Instituto de Matemáticas, Universidad Nacional Autónoma de México, Morelos, 62251, México

Abstract

Two simulation methods, DFT and Molecular Dynamics (DM), have been used to explore the molecular details of the incorporation of ciprofloxacin (cipro) into a clay model. The electrostatic interactions between the compensating cations of the material and the groups with negative charge density of the drug, besides hydrogen bond interactions, are responsible for the stabilization of the cipro in the clay model. The DM results show a rapid migration of some Li+ cations near the edges, suggesting a charge reorganization process. It is possible to observe at least two attempts of intercalation of the drug. Only when the drug-clay composite material is in contact with water, it is possible to observe the diffusion of a Li+ cation and the early stages of the swelling process. The results indicate that the cipro molecule in solution plays an important role favoring the stacking process in this clay.

Published
Jul 15, 2020
How to Cite
LAM, A. et al. Intercalation of Ciprofloxacin in Smectite: First Principles and molecular dynamics calculations. Revista Cubana de Física, [S.l.], v. 37, n. 1, p. 34-43, july 2020. ISSN 2224-7939. Available at: <http://revistacubanadefisica.org/index.php/rcf/article/view/2020v37p34>. Date accessed: 07 aug. 2020.
Section
Original Articles