Quantum study of boron nitride nanotubes functionalized with anticancer molecules

Area of Science:

• Computational Chemistry
• Materials Science
• Nanotechnology

Background:

• Boron Nitride Nanotubes (BNNTs) offer unique electronic and chemical properties.
• Investigating molecular interactions with BNNTs is crucial for developing novel applications.
• Understanding adsorption mechanisms is key for designing BNNT-based drug delivery systems.

Purpose of the Study:

• To investigate the interaction and adsorption behavior of azomethine and a platinum(IV) anticancer complex on single-wall (10,10) BNNTs.
• To determine the most stable configurations for molecular attachment on BNNTs.
• To assess the impact of molecular attachment on the integrity of the anticancer agent.

Main Methods:

• Density Functional Theory (DFT) with DFT-D2 dispersion corrections was employed.
• Calculations focused on the (10,10) BNNT interacting with azomethine and a Pt(IV) complex-amino derivative.
• Geometry optimization considered various configurations on both inner and outer nanotube surfaces.

Main Results:

• The most stable adsorption state for both molecules was found to be physisorption inside the BNNT in a parallel configuration.
• Chemisorption of azomethine was observed only when positioned over adjacent Boron and Nitrogen atoms.
• The attachment of molecules did not disrupt the cycloaddition process or affect the therapeutic agent's structure.

Conclusions:

• BNNTs can effectively host small molecules and drug complexes through physisorption and specific chemisorption.
• The structural integrity of the anticancer agent is maintained upon attachment to BNNTs.
• These findings support the potential of BNNTs as carriers for drug delivery systems.