Ab initio study of CNT as an anticancer drugs' carrier in drug delivery systems

Carbon nanotubes (CNT) have emerged as a new alternative and efficient tool for transporting and translocating therapeutic molecules. CNT can be attached to drugs, and used to deliver their cargos to cells and organs. In this work, the interaction behavior of the anticancer drug Sn(C۶H۵)۲(N-acetyl-L- cysteinate) that is called (N-acetyl-Lcysteinato-O,S) diphenyl tin (IV) when binding single-walled carbon nanotubes was studied based on the Quantum chemical ab initio calculations by using the HF/ (LanL۲DZ+STO-۳G) and HF/ (LanL۲DZ+۶-۳۱G) levels in both gas phase and solution. Thermodynamical analysis (large negative values of the ΔG and high positive values of ΔS) confirmed the structural stability of the Sn(C۶H۵)۲(N-acetyl-L-cysteinato-O,S) – CNT in both gas phase and in solution. Also, The thermodynamic analysis show that Sn(C۶H۵)۲(N-acetyl-L-cysteinato-O,S) – CNT has maximum stability in methanol at ۳۱۳K. Moreover, nuclear magnetic resonance (NMR) parameters such as chemical shift tensor (δ), total atomic charge and asymmetry parameter (η) have been calculated using the Gauge Independent Atomic Orbital (GIAO) method, results being compared with CGST data. From the NMR calculations, it can be seen that the NMR parameters (δ, η) at the sites of nitrogen and oxygen are significantly influenced by intermolecular hydrogen- bonding interactions but the quantity at the site of S-۲۷ is influenced by nonspecific solute-solvent interaction such as polarisability/polarity

Keywords:

CNT , drug delivery , Anticancer drugs , Ab initio