Ab Initio Studies of the Decomposition of Nitrosourea in the Presence of Cations

Abstract

Self-consistent (Hartree-Fock) calculations of the process of decomposition of protonated and lithiated syn-N-nitrosourea show that the presence of cations perturbs the electron distribution significantly. The decomposition of nitrosourea is facilitated when a proton or lithium ion is positioned at the oxygen of the nitroso group. These results may suggest clinical experimentation with nitrosoureas used in conjunction with lithium salts.

Quantum chemical studies of alkyldinitrogen species implicated in nitrosamine carcinogenesis

“…This result is in complete agreement with those of Mochizuki et al who find that the rate of decomposition is much reduced in acidic media (22). Thus it appears that protonation stabilizes 2 and 3 in contrast to the nitrosoureas where, as we have shown, protonation or metal ion complexation of the nitroso group facilitates decomposition (23). This is illustrated in Fig.…”

“…by metal ion complexation or protonation (23). Accordingly, protonation of the NO group was considered as an alternative pathway in the case of nitrosamines (Fig.…”

Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights

“…1, in which the bond lengths of N1-N2, N2-C, and C-N3 are found to be 1.361 Å, 1.427 Å, and 1.371 Å respectively and the bond angles of N1-N2-C and N2-C-N3 are found to be 120.9 and 111.7 respectively which is consistent with previous studies. 55,56 Moreover, the HOMO, LUMO and ESP plots of NU are presented in Fig. 1.…”

First-principles study of a SiC nanosheet as an effective material for nitrosourea and carmustine anti-cancer drug delivery

“…The structural parameters were consistent with the previous reports. [30][31][32] To analyze the interaction between the SiC nanosheet and the drug molecules NU and BCNU, we calculated the adsorption energies (E ad ) and charge transfer (DQ) between the drug and nanosheet and tabulated them in Table 1. By changing the relative orientation of the drug molecule with the nanosheet, we considered six different probable initial congurations for the adsorption of the drug molecules on the SiC surface.…”