A comparative DFT study on the interaction of Aldara drug molecule with SiC and Si-carbon nanotubes

The chemical reactivity, electronic properties, and nonlinear optical characteristics of Si-doped single-wall carbon nanotubes (Si-SWCNTs) have been investigated within the framework of density functional theory (DFT) in the presence of drug molecules. Additionally, the toxic and antioxidant activities of Si-SWCNTs for drug interactions were examined for the first time using conceptual DFT. This analysis involved calculating charge transfer and the electrophilicity index, as well as constructing an electron donor–acceptor map (DAM) based on the nanotube segment length, in comparison with silicon carbide nanotubes (SiC-NTs). The DAMs illustrate the electron-donating and -accepting capacities of nanotubes and drug molecules. The adsorption energy calculations indicate that SiC-NT exhibits a stronger affinity for Aldara (ALD) drugs than Si-SWCNTs. DAM analysis suggests that SiC-NT is a superior electron acceptor, generating higher oxidative stress and toxicity than Si-SWCNTs. Si-SWCNTs have also been evaluated as potential amperometric drug sensors, demonstrating an acceptable recovery time of 17.6 s and significant variations in work function and conductivity for shorter Si-SWCNTs. Others have potential applications in detecting, recognizing, and transporting ALD in medical drug delivery systems. The best acceptor in the complexes has a slightly positive ΔG value and negative entropy change, indicating increased structural order and potential advantages in drug delivery and carriers. The highest first hyperpolarizability value was observed in the shorter Si-SWCNT/ALD complexes, underscoring their potential for nonlinear optical (NLO) applications in aqueous environments. This study provides a comprehensive understanding of the advantages of Si-SWCNTs over SiC-NTs, highlighting their potential as promising nanomaterials for advanced NLO applications.