Cisplatin interaction with cysteine and methionine, a theoretical DFT study.

摘要: Abstract Interactions of hydrated cisplatin complexes with sulphur-containing amino acids cysteine and methionine were explored. The square-planar cis -[Pt(NH 3 ) 2 (H O)X] + (where X = Cl − OH chosen as mono- dihydrated reactants. Calculations using density functional theory (DFT) techniques B3LYP performed. isolated molecules the supermolecular approaches employed for determination reaction energies. Bond dissociation energies (BDE) estimated in model supermolecules used association between two interacting parts. Formation monodentate by replacing aqua-ligand S, N, O-sites both represents an exothermic process. highest BDE was found structures Pt–S coordination. bonding energy is about 114 kcal/mol, which comparable cisplatin–guanine adducts. Analogous smaller 40 kcal/mol. This correlates well known fact that forms irreversible adducts while similar case are reversible. formation chelate only hydroxo-form reactants approach where additional interactions released water sufficiently stabilize final product.