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|Title:||Ab initio calculation on the effect of substituents in the alkylation mechanism by nitrogen mustards at N -7 of guanine|
|Authors:||Bhattacharyya, P K|
|Abstract:||Ab initio calculations of some DNA binding drugs, nitrogen mustards, have been performed for studying the effect of substituents in the alkylation reaction. The aziridinium ion of different drugs having different substituents has been studied. The substituents do not affect the formation of aziridinium ion of most drugs but for bendamustine and some model drugs of nitrogen mustards with substituents, ethyl and ethoxy groups, the energies of forming the aziridinium ion are high. The geometrical parameters of the aziridinium ions of drugs remain almost the same. However in bendamustine and some other derivatives of nitrogen mustards, distortion of aziridinium rings are observed. The results do not basically encourage the modification drugs with various substituents in the process of designing new drugs of enhanced alkylating ability. Unlike other drugs, bendamustine and some derivatives may generate carbonium ion in the intermediate state of alkylation.|
|Appears in Collections:||IJC-A Vol.43A(10) [October 2004]|
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