MOLECULAR MECHANICS MODELING OF PT(II) COMPLEXES WITH ANTITUMOR-ACTIVITY - INFLUENCE OF THE TYPE AND THE POSITIONS OF THE RING SUBSTITUENTSON THE CONFORMATIONAL ENERGIES AND THERMODYNAMIC STABILITIES

The influence of the type and the positions of the ring substituents o n the conformational energies and thermodynamic stabilities of a serie s of Pt(II) complexes of the general formula [1,2-bis(hydroxyphenyl)et hylenediamine]PtL2(L-2 = 2Cl(-), 2I(-), SO42-) has been studied by mol ecular mechanics. The calculations were carried out for the ligand con formations (R,S/S,R)-lambda, (R,S/S,R)-delta, (R,R)-delta, and (S,S)-l ambda. The obtained energies and thermodynamic stabilities are in agre ement with experimental data on the reactivity and antitumor activity of the compounds.