Computational chemistry study of carbon nanotubes as biocompatible carriers in highly sensitive organotin (IV) derivatives 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 G and high positive values of S) 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 showthat Sn(C۶H۵)۲(N-acetyl -L-cysteinato-O,S)- CNT hasmaximum stabilityinmthanol at ۳۱۳K. Moreover, nuclear magnetic resonance (NMR) parame ers such as chemical shift tensor (δ), total atomic charge andasymmetry parameter ( ) 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, ) 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:

carbon nanotubes , drug delivery , organotin (IV) , Simulation