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Armchair BN nanotubes--levothyroxine interactions: a molecular study
E Chigo Anota1, Gregorio H Cocoletzi, J F Sánchez Ramírez
1Facultad de Ingeniería Química, Ciudad Universitaria, Benemérita Universidad Autónoma de Puebla, San Manuel, Puebla, 72570, Mexico, echigoa@yahoo.es.
Journal of Molecular Modeling
|September 27, 2013
Summary
This study explores functionalizing boron nitride nanotubes with levothyroxine, finding the drug attaches best to nanotube ends. This functionalization enhances solubility and may enable targeted drug delivery and improved optoelectronic devices.
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Single-wall boron nitride nanotubes (SW-BNNTs) are promising nanomaterials with unique electronic and structural properties.
- Functionalization of SW-BNNTs can tailor their characteristics for specific applications.
- Levothyroxine is a crucial pharmaceutical agent with potential for targeted delivery systems.
Purpose of the Study:
- To investigate the structural and electronic properties of SW-BNNTs functionalized with levothyroxine.
- To determine the preferred adsorption site and interaction mechanism between levothyroxine and SW-BNNTs.
- To assess the potential of functionalized SW-BNNTs for drug delivery and optoelectronic applications.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- The Hamprecht-Cohen-Tozer-Handy (HCTH) functional within the generalized gradient approximation (GGA) was used for exchange-correlation energies.
- Structural optimization was performed on nine possible atomic configurations of the (5,5) SW-BNNT-Levothyroxine system.
Main Results:
- Levothyroxine preferentially chemisorbs at the ends of the (5,5) SW-BNNT.
- Functionalization significantly increases the polarity of the BNNT-Levothyroxine system, enhancing solubility in both non-solvated and solvated states.
- The work function of the SW-BNNT decreases upon levothyroxine functionalization.
Conclusions:
- The BNNT-Levothyroxine system exhibits enhanced solubility and potential for targeted drug delivery due to modified chemical reactivity when solvated.
- The observed decrease in work function suggests potential applications in optoelectronic devices and field emission technology.
- Functionalized SW-BNNTs offer a promising platform for advanced pharmaceutical and electronic applications.
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