We have analyzed the effect of external electric field on the aziridinium ion intermediate of mus... more We have analyzed the effect of external electric field on the aziridinium ion intermediate of mustine drug molecule using conceptual density functional theory based reactivity descriptors. The aziridinium ion intermediate is formed during the alkylation of DNA by mustine, a member of the nitrogen mustard family. This species experiences a field exerted by polarity of the solvent and metal ions present in body fluids (in extra-and intra-cellular fluids, blood etc.). The stability and reactivity of the aziridinium ion is monitored by studying some density based reactivity descriptors in the presence of external electric fields. Further, shifting of the reactive center (i.e., the LUMO) of the drug intermediate with variation in the electric field was observed. In addition, the maximum hardness and minimum electrophilicity principles were analyzed.
We have analyzed the affinity of aziridinium ion intermediate towards different nucleophilic cent... more We have analyzed the affinity of aziridinium ion intermediate towards different nucleophilic centers using conceptual density functional theory based reactivity descriptors. The aziridinium ion is an unstable species, generated during the alkylation of DNA by nitrogen mustard, a class of bis-alkylating anticancer drug. The intermediate reacts with different nucleophilic (predominately on N7 of guanine in DNA) centers present in the biomolecules. It is expected that the interaction energy of the species with different nucleophiles depends on reactivity descriptors. To observe the interactions in gas phase as well as in aqueous phase we have used density functional theory (DFT) at B3LYP level of theory employing three different basis sets. Same method of calculation was carried out to obtain the DFT based reactivity descriptors.
We have analyzed the effect of external electric field on the aziridinium ion intermediate of mus... more We have analyzed the effect of external electric field on the aziridinium ion intermediate of mustine drug molecule using conceptual density functional theory based reactivity descriptors. The aziridinium ion intermediate is formed during the alkylation of DNA by mustine, a member of the nitrogen mustard family. This species experiences a field exerted by polarity of the solvent and metal ions present in body fluids (in extra-and intra-cellular fluids, blood etc.). The stability and reactivity of the aziridinium ion is monitored by studying some density based reactivity descriptors in the presence of external electric fields. Further, shifting of the reactive center (i.e., the LUMO) of the drug intermediate with variation in the electric field was observed. In addition, the maximum hardness and minimum electrophilicity principles were analyzed.
We have analyzed the affinity of aziridinium ion intermediate towards different nucleophilic cent... more We have analyzed the affinity of aziridinium ion intermediate towards different nucleophilic centers using conceptual density functional theory based reactivity descriptors. The aziridinium ion is an unstable species, generated during the alkylation of DNA by nitrogen mustard, a class of bis-alkylating anticancer drug. The intermediate reacts with different nucleophilic (predominately on N7 of guanine in DNA) centers present in the biomolecules. It is expected that the interaction energy of the species with different nucleophiles depends on reactivity descriptors. To observe the interactions in gas phase as well as in aqueous phase we have used density functional theory (DFT) at B3LYP level of theory employing three different basis sets. Same method of calculation was carried out to obtain the DFT based reactivity descriptors.
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Papers by Nabajit Sarmah