Abstract
The mechanisms of gold (III) based complexes, AuCl3 (Hpm) and AuCl2 (pm), binding to cysteine (S/O), guanine and adenine (N7) were investigated by means of B3LYP and M06 functionals in density functional theory (DFT). The qualitative results obtained by the B3LYP and M06 functionals were generally similar, which suggested that hydrogen bonding interactions and proton transfers help to stabilize the configurations and reduce activation energies. Guanine showed stronger reactivity with gold (III) complexes compared with both adenine and cysteine (Cys). And reaction energies related to free amino acids were sensitive to chemical states (neutral molecules or zwitterions) and depended upon optimized environments. On the contrary, in aqueous solution reactions, Cys (O) exhibited better kinetic selectivity than Cys (S), while purine bases were unaffected by solvent and were practically independent on the substrate types.
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