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

Abstract

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 Delta G 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.