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Armchair BN nanotubes—levothyroxine interactions: a molecular study

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Abstract

The density functional theory has been applied to investigate the structural and electronic properties of single-wall boron nitride nanotubes (SW-BNNT) of (5,5) chirality, with surface and ends functionalized by the drug levothyroxine (C15H11NI4O4). The exchange-correlation energies have been modeled according to the Hamprecht-Cohen-Tozer-Handy functional within the generalized gradient approximation (HCTH-GGA) and a base function with double polarization has been used. The (5,5) BNNT-Levothyroxine structural optimization has been done considering the minimum energy criterion in nine possible atomic structures. Simulation results indicate that the preferential adsorption site (chemical adsorption) of the levothyroxine fragment is at the nanotube ends. The BNNT-Levothyroxine system polarity increases which indicates the possible dispersion and solubility both non-solvated and solvated in water. The BNNT-Levothyroxine solvated in water modifies its chemical reactivity which may allow the drug delivery within the biological systems. On the other hand, the decrease in the work function is important for the optoelectronic device design, which also makes these materials suitable to improve the field emission properties.

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Acknowledgments

This work was partially supported by projects: VIEP-BUAP (CHAE-ING13-G), Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177), Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-191) and Vicerrectoría de Investigación y Estudios de Posgrado-Benemérita Universidad Autónoma de Puebla (VIEP-BUAP), grant 31/EXC/06-G.

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Authors and Affiliations

  1. Facultad de Ingeniería Química, Ciudad Universitaria, Benemérita Universidad Autónoma de Puebla, San Manuel, Puebla, 72570, Mexico

    E. Chigo Anota

  2. Benemérita Universidad Autónoma de Puebla, Instituto de Física ‘Luis Rivera Terrazas’, Apartado Postal J-48, Puebla, 72570, Mexico

    Gregorio H. Cocoletzi

  3. Instituto Politécnico Nacional-UPIITA-IPN, 07340, Mexico, Distrito Federal, Mexico

    J. F. Sánchez Ramírez

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  1. E. Chigo Anota
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  2. Gregorio H. Cocoletzi
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  3. J. F. Sánchez Ramírez
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Correspondence to E. Chigo Anota.

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Anota, E.C., Cocoletzi, G.H. & Ramírez, J.F.S. Armchair BN nanotubes—levothyroxine interactions: a molecular study. J Mol Model 19, 4991–4996 (2013). https://doi.org/10.1007/s00894-013-1999-1

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  • DOI: https://doi.org/10.1007/s00894-013-1999-1

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