Abstract
A conformational analysis of four N2-phenyl-(substituted)-guanine (PHG) derivatives, which are herpes simplex virus thymidine kinase inhibitors (HSV TK), was performed mainly with the semiempirical AM1 method. Nonempirical (ab initio) HF and MP2 calculations were employed to refine some of the results obtained with the semiempirical method. The two dihedral angles that connect the phenyl and the guanine rings were varied for systematic conformational search. Four stable conformations were found: C1 (θ1=184°; θ2=58°); C2(θ1=174°; θ2=127°); C3(θ1=186°; θ2=233°) and C4(θ1=176°; θ2=303°), in which θ1=N1−C2−N11−C1′, and θ2=C2−N11−C1′−C2′. The conformation C3 was found to be equivalent to the bioactive conformation proposed in a previous paper.
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