A theoretical approach to the possibility of applying the C₁₉Al, C₁₉B, C₁₉N, C₁₉Si, and C₂₀ fullerene as well as the g-B₃N₄, g-C₃N₄, and g-Si₃P₄ nanosheets as carriers for drug delivery (and sensors for detection of the residue) of the Janus kinase inhibitor tofacitinib

Abstract

The probability of using eight types of nanostructures containing graphitic carbonitride-like (g-X₃Y₄) derivatives and C₁₉X fullerenes as semiconductor sensors for the detection of tofacitinib (TFC) residues has been studied using density functional theory approach. The possibility of applying these nanosheets and nanosized segments for delivery of TFC has been investigated. The results indicate that, among all considered sorbents, the most unsuitable carriers for delivery of TFC are C₂₀ fullerene due to its thermodynamically unstable adsorption complex and g-Si₃P₄ nanosheet due to its irreversible adsorption of the drug. The most suitable carrier for TFC is g-C₃N₄ due to its medium E_ads and relatively low toxicity against healthy tissues. Among all studied nanostructures, the best semiconductors for the detection of TFC residues are g-Si₃P₄ and g-C₃N₄ nanosheets and C₁₉Si fullerene, while the most unsuitable is the pristine C₂₀ fullerene due to its weakest electronic pulse.