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Reactivity of bisphenol A-3,4-quinone with DNA. A quantum chemical study
Kolšek, Katra (Author), Mavri, Janez (Author), Sollner Dolenc, Marija (Author)

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Abstract
Bisphenol A is a primary component of polycarbonate plastics found in many different products - from reusable drink bottles to cell phones. It is also an important component of epoxy resins, which serve as a protective layer inside food and drink cans. Chronic exposure to bisphenol A from food, drink and other sources is the reason that this chemical shows up at low levels in the urine of nearly everyone. Bisphenol A is a known endocrine disruptor with a variety of other effects, including genotoxicity. These facts have created a lot of concern about how toxic it is. To investigate the possible genotoxic mechanisms of bisphenol A we calculated the chemical reactivity of the bisphenol A metabolite bisphenol A-3,4-quinone with deoxyguanosine by using density functional theory in conjunction with Langevin dipoles solvation model. The calculated activation free energy of 23.1 kcal/mol shows that bisphenol A-3,4-quinone could form an adduct with deoxyguanosine and could be a mutagen. The subsequent depurination reaction was also studied with the same methodology. The calculated activation energy was 22.5 kcal/mol, providing evidence that the rate-limiting step essential to causing genotoxicity is nucleophilic addition of the N7-deoxyguanosine to bisphenol A-3,4-quinone rather than depurination

Language:English
Keywords:bisfenol A-3, 4-quinone, genotoksičnost, kemija, študije
Work type:Not categorized (r6)
Tipology:1.01 - Original Scientific Article
Organization:FFA - Faculty of Pharmacy
Year:2012
Number of pages:str. 102-106
Numbering:Vol. 26, no. 1
UDC:543.9+615.9
ISSN on article:0887-2333
DOI:10.1016/j.tiv.2011.11.003 Link is opened in a new window
COBISS.SI-ID:3160945 Link is opened in a new window
Views:561
Downloads:187
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Record is a part of a journal

Title:Toxicology in vitro
Shortened title:Toxicol. in vitro
Publisher:Pergamon
ISSN:0887-2333
COBISS.SI-ID:25596165 This link opens in a new window

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