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Updated: Oct 25, 2026
Quantification of three DNA Lesions by Mass Spectrometry and Assessment of Their Levels in Tissues of Mice Exposed to Ambient Fine Particulate Matter
Published on: May 29, 2019
Structural Signatures of the O6-Methylguanine Lesion: A Multi-Method Feature Selection Analysis of Molecular Dynamics
Emmanuel Ekukole Eni1, Arjan van der Vaart1
1Department of Chemistry, University of South Florida, 4202 East Fowler Avenue, CHE 205, Tampa, Florida33620, United States.
Abstract:
O6-methylguanine (O6-meG) is a highly mutagenic DNA lesion, yet the structural signals that trigger its repair remain unclear. We performed molecular dynamics simulations of a library of O6-meG:C and G:C base paired dsDNA and introduced a statistical framework to identify key characteristics that distinguish the lesion from undamaged DNA. The simulations indicate significantly increased bending flexibility of O6-meG containing strands and show that the structural signature is localized to the lesion and not spread over flanking residues. Both the lesion and its base pair are disrupted in a manner that is largely independent of sequence, creating detectable structural signatures on both strands. This bilateral detectability may provide repair enzymes with redundant structural cues. By identifying key features from a large pool of descriptors, the employed analysis protocol may be more widely useful.
