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• W2067148077 abstract "Abstract Ab initio calculations are used to track the reaction pathway of interaction between cisplatin and the sulfur‐containing amino acids cysteine (Cys) and methionine (Met). Structures of all reactive species as well as thermodynamic and kinetic properties were calculated and discussed based on the role played by the level of theory. Twenty‐three different levels of theory were examined including HF, DFT, and perturbation theory at MP2 and MP4(SDQ) orders. The rate constant for a second‐order associative ligand exchange mechanism ( k 2 ) was calculated by means of transition state theory. This quantity is quite sensitive to small fluctuation of activation free energy, therefore is a good benchmark to assess the performance of different methods of calculations. The k 2 values predicted by DFT methods were in best agreement with experiment, found equal to (10 2 k 2 in M −1 s −1 ) 3.42 for Met (PBE1PBE) and 1.90 for Cys (B3P86). The experimental values are 3.6 and 2.2 for Met and Cys, respectively. The solvent effect plays a primary role to the kinetic properties, accounting for ∼30% of the activation Gibbs free energy. The outcomes from the present study promptly show the adequacy of distinct theoretical approaches to describe the reactivity of cisplatin, thus might be useful for further studies involving other Pt(II) complexes. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008" @default.
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• W2067148077 date "2007-08-23" @default.
• W2067148077 modified "2023-10-16" @default.
• W2067148077 title "Ab initio reaction path for cisplatin interaction with <scp>L</scp> -cysteine and <scp>L</scp> -methionine" @default.
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• W2067148077 doi "https://doi.org/10.1002/qua.21494" @default.
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