Title:
A quantum theoretical study of reactions of methyldiazonium ion with DNA base pairs

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dc.contributor.authorP.K. Shukla
dc.contributor.authorVinay Ganapathy
dc.contributor.authorP.C. Mishra
dc.date.accessioned2026-02-07T05:26:15Z
dc.date.issued2011
dc.description.abstractMethylation of the DNA bases in the Watson-Crick GC and AT base pairs by the methyldiazonium ion was investigated employing density functional and second order Møller-Plesset (MP2) perturbation theories. Methylation at the N3, N7 and O6 sites of guanine, N1, N3 and N7 sites of adenine, O2 and N3 sites of cytosine and the O2 and O4 sites of thymine were considered. The computed reactivities for methylation follow the order N7(guanine) > N3(adenine) > O6(guanine) which is in agreement with experiment. The base pairing in DNA is found to play a significant role with regard to reactivities of the different sites. © 2011 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.chemphys.2011.07.014
dc.identifier.issn3010104
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2011.07.014
dc.identifier.urihttps://dl.bhu.ac.in/bhuir/handle/123456789/22474
dc.subjectDNA methylation
dc.subjectMethylating agents
dc.subjectReaction
dc.subjectWatson-Crick base pairs
dc.titleA quantum theoretical study of reactions of methyldiazonium ion with DNA base pairs
dc.typePublication
dspace.entity.typeArticle

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