Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Andrea L. Millen"'
Publikováno v:
The Journal of Physical Chemistry B. 114:4373-4382
Previous computational work suggests that isolated C8-phenoxyl-2'-deoxyguanosine nucleoside adducts preferentially adopt a syn orientation about the glycosidic bond, which is the first step in the mechanism by which many bulky C8 adducts exert their
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf860786e4876071b603f5ef30995dd6
https://doi.org/10.1021/jp911993f
https://doi.org/10.1021/jp911993f
Autor:
Lex Navarro-Whyte, Richard A. Manderville, Andrea L. Millen, Robert J. Paugh, Katherine M. Schlitt, Stacey D. Wetmore, Kewen M. Sun
Publikováno v:
The Journal of Organic Chemistry. 74:5793-5802
Direct addition of aryl radical species to the C(8)-site of 2'-deoxyguanosine (dG) affords C(8)-aryl-dG adducts that are produced by carcinogenic arylhydrazines, polycyclic aromatic hydrocarbons (PAHs), and certain phenolic toxins. A common property
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f650a4cc41a7d40671b4a04024ef5b31
https://doi.org/10.1021/jo901080w
https://doi.org/10.1021/jo901080w
Autor:
Stacey D. Wetmore, Andrea L. Millen
Publikováno v:
Canadian Journal of Chemistry. 87:850-863
Density functional theory was used to study the glycosidic bond cleavage in deoxynucleotides with the main goal to determine the effects of the nucleobase, hydrogen bonding with the nucleobase, and the (bulk) environment on the reaction energetics. S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::55c945856b0adff098c83ec2c64cb263
https://doi.org/10.1139/v09-024
https://doi.org/10.1139/v09-024
Publikováno v:
The Journal of Physical Chemistry B. 112:12526-12536
The structural and binding properties of the natural and x- and y-pyrimidines were compared using computational methods. Our calculations show that although the x-pyrimidines favor different orientations about the glycosidic bond compared to the natu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a688bb415a824408a1fc782b17ef7ae2
https://doi.org/10.1021/jp805547p
https://doi.org/10.1021/jp805547p
Computational and Experimental Evidence for the Structural Preference of Phenolic C-8 Purine Adducts
Autor:
Kewen M. Sun, Andrea L. Millen, Richard A. Manderville, Stacey D. Wetmore, Christopher K. McLaughlin
Publikováno v:
The Journal of Physical Chemistry A. 112:3742-3753
The structural and spectral properties of (ortho and para) C8-aryl-purine adducts formed from carbon attachment by phenolic toxins were investigated through DFT calculations and UV-vis absorbance and emission studies. The global minima of both the de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2082cd03bf3eb3d8d5f60a8fbc628054
https://doi.org/10.1021/jp712058a
https://doi.org/10.1021/jp712058a
Publikováno v:
The Journal of Physical Chemistry B. 111:3800-3812
Density functional theory was used to study the thermodynamics and kinetics for the glycosidic bond cleavage in deoxyuridine. Two reaction pathways were characterized for the unimolecular decomposition in vacuo. However, these processes are associate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb390cd30486bd9e4ff4272ab67cea0e
https://doi.org/10.1021/jp063841m
https://doi.org/10.1021/jp063841m
Publikováno v:
Chemical Physics Letters. 428:157-166
MP2 stacking interactions between nitrosubstituted rings (3-nitropyrrole, 5-nitroindole, 4-nitropyrazole, 4-nitroimidazole), the corresponding unsubstituted rings and natural nucleobases were investigated. Although the enhancement in stacking provide
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77de8cc2c3b736f1f522a4a2b1036963
https://doi.org/10.1016/j.cplett.2006.07.051
https://doi.org/10.1016/j.cplett.2006.07.051
Publikováno v:
Future medicinal chemistry. 4(15)
Bulky DNA adducts are formed through the covalent attachment of aryl groups to the DNA nucleobases. Many of these adducts are known to possess conformational heterogeneity, which is responsible for the variety of mutagenic outcomes associated with th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ace7979ec0a0acdc5f66d865b0659580
https://pubmed.ncbi.nlm.nih.gov/23088278
https://pubmed.ncbi.nlm.nih.gov/23088278
Fluorescent C-linked C8-aryl-guanine probe for distinguishing syn from anti structures in duplex DNA
Autor:
Andrea L. Millen, Katie A. Wilson, Richard A. Manderville, Katherine M. Schlitt, Alireza Omumi, Stacey D. Wetmore
Publikováno v:
Chemical research in toxicology. 25(6)
The synthesis and optical properties of the carbon (C)-linked C(8)-(2"-benzo[b]thienyl)-2'-deoxyguanosine ((Bth)dG), which acts as a fluorescent reporter of syn versus anti glycosidic conformations in duplex DNA, are described. In the syn-conformatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b998529ee0847807e0cb91cbf9c07e3
https://pubmed.ncbi.nlm.nih.gov/22667322
https://pubmed.ncbi.nlm.nih.gov/22667322
Autor:
Andrea L. Millen, Breanne L. Kamenz, Fern M. V. Leavens, Richard A. Manderville, Stacey D. Wetmore
Publikováno v:
The journal of physical chemistry. B. 115(44)
M06-2X/6-31G(d,p) is used to calculate the structure of all natural deoxydinucleoside monophosphates with G in the 5' or 3' position, the anti or syn conformation, and each natural (A, C, G, T) base in the corresponding flanking position. When the or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fc8f06bc820de911eff83d5580100dd
https://pubmed.ncbi.nlm.nih.gov/21942470
https://pubmed.ncbi.nlm.nih.gov/21942470