Structure of the intrastrand cis-[Pt(NH3)2(d(GpCpG))] adduct in a dodecanucleotide duplex: II. A molecular mechanics modeling study.

Molecular mechanics modeling has been carried out for the intrastrand cis-[Pt(NH3)2(d(pGpCpG))] adduct in a dodecanucleotide duplex. In a first step, an analysis of the conformation of a platinated trinucleotide shows the tendency of the two chelating guanines to take respectively anti-syn or syn-anti positions and the role of phosphate-platinum amino group interactions. In a second step, duplex structures are examined. The distortions induced by platination are especially analysed for kinked and unkinked forms of the dodecanucleotide. In all models the central C.G pair in the platination site is disrupted and the double helix is more disturbed on the 5' side of this site than on the 3' side. Most of the structural features arising from the modeling are in agreement with the conclusions of an n.m.r. study reported in the preceding paper.