Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approach

Area of Science:

• Computational Chemistry
• Materials Science
• Nanotechnology

Background:

• Inclusion compounds involving carbon nanostructures have variable toxicity.
• Molecular modeling aids understanding of drug-nanostructure interactions and biological implications.

Purpose of the Study:

• Investigate the formation of inclusion complexes between oxidized carbon nanostructures (CNTox/CNCox) and cisplatin.
• Assess the stability and potential of these complexes as drug delivery systems.

Main Methods:

• Employed Density Functional Theory (DFT) with B3LYP functional and specific basis sets.
• Performed quantum chemical calculations for complex formation analysis.
• Simulated molecular spectra (IR, Raman, 1H NMR) for experimental validation.

Main Results:

• Confirmed the formation of stable molecular complexes: cDDP@CNTox and cDDP@CNCox.
• Demonstrated that these complexes can function as effective drug delivery devices.
• Observed significant spectral changes (IR, Raman, 1H NMR) upon complex formation, amenable to experimental detection.

Conclusions:

• Oxidized carbon nanotubes and nanocones form stable inclusion complexes with cisplatin.
• These complexes hold potential as novel drug delivery vehicles.
• Computational spectral analysis provides a basis for experimental verification of complex formation.