Theoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT

Document Type : Research Paper




The interaction of anticancer drug Sn (CH3)2(N-acetyl-L-cysteinate) with carbon nanotube (CNT)
is investigated by Quantum chemical ab initio calculations at FIF/ (LanL2DZ+STO-3G) and HF/
(LanL2DZ+6-31G) levels in gas phase and solution. The solvent effect is taken into account via
the self-consistent reaction field (SCRF) method. Carbon nanotubes can act as a suitable drug
delivery vehicle for internalization, transportation and translocation of Sn (CH3)2(NCA) within
biological systems. Thermodynamical analysis indicate that the relative energies (AE), enthalpies
(MI) and free Gibbs energies (AG) are negative for Sn (CH3)2(NCA) —CNT system but the
calculated entropies (AS) are Positive, suggesting thermodynamic favorability for covalent
attachment of Sn (CH3)2(NCA) into carbon nanotube. Also, the results show that with increasing
dielectric constant of solvent the stability of Sn (CH3)2(NAC) — CNT complex decreases.
Furthermore, anisotropic chemical shift tensor (Acr), total atomic charge and asymmetry parameter
(q) have been calculated using the CIAO method, results being compared with CGST data. From
the NMR calculations, it can be seen that the NMR (Aa.q) parameters at the sites of nitrogen,
oxygen as well as C-2 and C-3 nuclei are significantly influenced by intermolecular hydrogenbonding
interactions but the quantity at the site of S-27 is influenced by nonspecific solute-solvent
interaction such as polarizability/polarity.