Theoretical Studies of Solvent Effects on Binding of Sn (CH3)2(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

OpenAlex · İngilizce

The potential of nanotechnology to revolutionise medicine in particular seems endless, and one significant application of this technology is the use of carbon nanotubes for the targeted delivery of drug molecules. Sn(CH3)2(N-acetyl-L-cysteinate) is a drug that has been proposed as a therapeutic against the human hepatocarcinoma HCC Hep G2 cells. In our model, (N-acetyl-Lcysteinato-O,S) dimethyl tin(IV) (Sn(CH3)2(N-acetyl-L-cysteinate)) was binded to carbon nanotube. Quantum chemical ab initio calculations at HF/ (LanL2DZ+STO-3G), and HF/ (LanL2DZ+6-31G) levels in gas phase and solution have been carried out to calculate the optimized geometry, energies, dipole moments and thermochemical analysis of Sn(CH3)2(N-acetyl-L-cysteinate)-CNT complex. Results from frequency calculation (large negative values of the ΔG and high positive values of ΔS) confirmed the structural stability of the Sn(CH3)2(NAC) – CNT in both gas phase and in solution. NMR parameters such as isotropic magnetic shielding constants (σiso), anisotropic magnetic shielding tensors (σaniso), Chemical shifts (δ) and total atomic charges were also calculated using the GIAO and CSGT approaches in both gas phase and in solution to determine the structural characterization of the complex. The results in solution show that the δ, σiso, and σaniso are sensitive to hydrogen-bonding interactions. A different influence of various hydrogen bond types, N5-H·····O, C-O1·····H, and C=O24·····H was observed on the calculated NMR parameters. Finally the NMR parameters obtained from GIAO method are in good agreement with the CSGT results.