Comparative Study of the Hydrolysis of a Third and a First Generation Platinum Anticancer
Supplementary material
Comparative study of the hydrolysis of a third and a first generation platinum anticancer complexes.
Andrea Melchior, Enrique Sánchez Marcos, Rafael R. Pappalardo and José M. Martínez
Supplementary material
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Supplementary material
Table S1 Energy of the complexes involved in the hydrolysis of picoplatin and cisplatin relative to the starting separate reagents in each step. See also Figs 1-3.
picoplatinsmall basis / 1st hydrolysis / 2nd hydrolysis
Path A
R + H2O / RA1A / TS1A / PA1A / P1A + Cl- / P1A + H2O / RA2A / TS2A / PA2 / P + Cl-
anti / 0.0 / -1.6 / 21.5 / 1.4 / 10.8 / 0.0 / -6.9 / 19.8 / 3.2 / 15.4
sin / 0.0 / -1.4 / 21.5 / 1.4 / 10.8 / 0.0 / -6.4 / 20.5 / 3.2 / 15.4
Path B
R + H2O / RA1B / TS1B / PA1B / P1B + Cl- / P1B + H2O / RA2B / TS2B / PA2 / P + Cl-
anti / 0.0 / 1.7 / 20.2 / 4.9 / 10.7 / 0.0 / -6.0 / 21.2 / 3.3 / 15.5
sin / 0.0 / 1.3 / 20.6 / 4.9 / 10.7 / 0.0 / -6.9 / 21.9 / 3.3 / 15.5
large basis
Path A
R + H2O / RA1A / TS1A / PA1A / P1A + Cl- / P1A + H2O / RA2A / TS2A / PA2 / P + Cl-
anti / 0.0 / -1.9 / 22.6 / 2.0 / 14.6 / 0.0 / -6.6 / 21.2 / 3.6 / 20.1
sin / 0.0 / -1.7 / 22.6 / 2.0 / 14.6 / 0.0 / -6.2 / 22.0 / 3.6 / 20.1
Path B
R + H2O / RA1B / TS1B / PA1B / P1B + Cl- / P1B + H2O / RA2B / TS2B / PA2 / P + Cl-
anti / 0.0 / 1.5 / 21.5 / 6.0 / 14.5 / 0.0 / -5.6 / 22.7 / 3.7 / 20.2
sin / 0.0 / 1.0 / 22.0 / 6.0 / 14.5 / 0.0 / -6.6 / 23.5 / 3.7 / 20.2
cisplatin
R + H2O / RA / TS1 / PA1 / P1 + Cl- / P1 + H2O / RA2 / TS2 / PA2 / P + Cl-
small basis / 0.0 / -1.5 / 22.7 / 1.3 / 9.2 / 0.0 / -6.3 / 23.6 / 4.7 / 13.5
large basis / 0.0 / -1.6 / 24.5 / 2.4 / 13.4 / 0.0 / -5.9 / 25.2 / 4.8 / 18.2
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