Methionineligand selectively promotes monofunctional adducts between trans-EE platinum anticancer drug and guanine DNA base

Marta E. Alberto, Nino Russo
2011 Chemical Communications  
Computation Details; -S1--Optimized structures and selected geometric parameters of the stationary points along the hydrolysis reaction paths; a) Trans-EE and b) Trans-EE/Met; -S2--Natural Bond charges of the stationary points located along the hydrolysis paths for a) Trans-EE and b) Trans-EE/Met complexes; -S3--Selected calculated Wiberg bond index for Pt-Cl leaving group and Pt-O water during the hydrolysis reactions for a) Trans-EE and b) Trans-EE/Met complexes; -S4--Homo-Lumo molecular
more » ... al plots for the stationary points along the hydrolysis reaction path for Trans-EE compound; -S5--Homo-Lumo molecular orbital plots for the stationary points along the hydrolysis reaction path for Trans-EE/Met compound; -S6--Optimized structures and selected geometric parameters of the stationary points for the binding of Guanine base to a)Trans-EE and b)Trans-EE/Met; -S7--Homo-Lumo molecular orbital plots and G-N7 lone-pairs energies for Trans-EE and Trans-EE/Met transition state structures; -S8--Optimized structures and selected geometric parameters of the stationary points for the binding of Adenine base to a)Trans-EE and b) Trans-EE/Met; -S9--Natural Bond charges of the stationary points of the reaction with Guanine base a) Trans-EE and b) Trans-EE/Met complexes; -S10--References; -S11-Supplementary Material (ESI)
doi:10.1039/c0cc03605f pmid:21069245 fatcat:wjrzhtbilzftnjhx7x544b7vnu