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Carcinogen–base stacking and base–base stacking in dCpdG modified by (+) and (−) anti-BPDE

✍ Scribed by Brian E. Hingerty; Suse Broyde

Book ID
102765928
Publisher
Wiley (John Wiley & Sons)
Year
1985
Tongue
English
Weight
916 KB
Volume
24
Category
Article
ISSN
0006-3525

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✦ Synopsis

The low-energy conformations accessible to dCpdG modified at guanine N2 via trans epoxide opening by (+ 1 and (-1 7~,8a-dihydroxy-9a,lOa-epoxy-7,8,9,lO-tetrahydrobenzo(a)pyrene (anti-BPDE) have been delineated by minimized semiempirical potentialenergy calculations with all torsion angles flexible. Nearly 4000 trials were made, representing a fairly thorough investigation of the conformation space of the adducts. Carcinogen-base stacked states and base-base stacked conformers were found in the low-energy regions of both enantiomers. Many w', o, + domains accommodate the two types of conformations, with B-like backbones among the most preferred states in each case. The conformational differences between the two enantiomers on the dimer level reside in subtle distinctions in orientation of the carcinogen-base linkage.

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