Molecular dynamics of carbon nanohorns and their complexes with cisplatin in aqueous solution

1H and 195Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

“…Discussions about the thermodynamic parameters of these inclusion complexes and similar ones can be seen in our previous works. [23][24][25][26][27]32 Fig. 3a-c show the PBEPBE/NMR-DKH/IEF-PCM(UFF) 1 H NMR spectra for free cDDP, and cDDP@CNTox and cDDP@CNCox inclusions complexes, respectively.…”

“…S3, ESI †), as also concluded in our recent works with similar systems. 27,72 The RMSD value of 0.32 AE 0.05Å suggests a structural stability of this complex.…”

“…In order to analyze the explicit solvent effect on the calculation of NMR chemical shis, we performed a MD simulation of the cDDP@CNTox complex in explicit solvent (water molecules). Specically, the cDDP@CNTox model was selected as a prototype for this analysis which involved the same parameterization procedure and simulation protocol recently employed in our works 27,72 and, moreover, in this work it represents the most energetically favorable model.…”

“…4a, the rst peak at 2.55Å indicated the presence of water molecules inside the cavity of nanotube forming an inner solvation shell as previously reported by our group for the carbon nanocones models. 27,72 By computing the integral over this rst peak, we found a coordination number equals to 2 from the analysis of the red dot line. This means that, on average, there are 2 water molecules distributed around the CM of CNTox.…”

“…Our research group [23][24][25][26][27] has reported theoretical calculations of structure, stability and characterization by 1 H, 13 C and 15 N NMR spectroscopy of inclusion nanocomposites. Recently, we used density functional theory (DFT) methods to study inclusion complexes formed between cisplatin and oxidized carbon nanotube and nanocone molecules.…”