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. Author manuscript; available in PMC: 2013 Feb 21.
Published in final edited form as: Biochemistry. 2012 Feb 9;51(7):1486–1499. doi: 10.1021/bi201794x

Table 2.

Summary of topological features, energies, melting temperatures and relative NER susceptibilities for the PAH-N6-dA adducts investigated

PAH-N6-dA adduct Topology Distortion energy (kcal/mol) VDW stacking interaction energy (kcal/mol) Distortion + VDW (kcal/mol) ΔTm (°C)a NERf
R B[c]Ph Fjord 3 rings 13.0 −21.0 −8.0 −0.5 b,c Resistant
S B[c]Ph Fjord 3 rings 14.4 −21.8 −7.4 −0.5 b,c Resistant
R B[a]P Bay 4 rings 14.7 −23.5 −8.8 −11.8 b,d Modest
S B[a]P Bay 4 rings 17.8 −22.8 −5.0 −18.8 b,d Greatest
R DB[a,l]P Fjord 5 rings 10.8 −28.1 −17.3 +7.7 b,e Resistant
S DB[a,l]P Fjord 5 rings 14.9 −24.7 −9.8 −5.5 b,e Resistant
a

ΔTm = Tm (Lesion-containing duplex) − Tm (Unmodified);

b

Sequence context: 5′-CTCTCA*CTTCC-3′;

c

Melting data for the B[c]Ph-modified duplexes are from 66;

d

melting data for the B[a]P-modified duplexes are from 64;

e

melting data for the DB[a,l]P-modified duplexes and the unmodified duplex are from 65; the Tm for the unmodified duplex is 43.8 ± 0.5 °C.

f

NER results for the R and S B[c]Ph -N6-dA adducts are from 67; NER results for the R and S B[a]P-N6-dA adducts are from 59; NER results for the R and S DB[a,l]P-N6-dA adducts are from 67.