DFT CALCULATIONS ON NMR CHEMICAL SHIFTS FOR

                                    PLATINUM BASED METALODRUGS


                  Ben Joseph R. Cuyacot, Jan Chyba, Jan Novotný, and Radek Marek


                      Faculty of Chemistry, Masaryk University and CEITEC-MU

                            Kamenice 5, CZ-62500, Brno, Czech Republic

                                benjoseph.cuyacot.muni.cz@gmail.com



            Platinum-based drugs remain significant components in treatment of cancer. Recently
however, there has been a surge of activity aimed at developing non-classical platinum complexes
that operate a different mechanism from those of approved drugs that tantamount to a better
delivery [1]. In this study, we demonstrate a protocol that is used to calculate NMR chemical
complexation shifts for a series of Pt (IV) complexes derived from oxaliplatin.




                  A close up of a logo Description generated with high confidence

                                        Fig. 1: Oxaliplatin



            The standard PBE functional was used for optimizations and PBE0 functional was used for
chemical-shift calculations using zeroth-order regular approximation (ZORA) for treatment of
relativistic effects and solvation models to mimic the solvent environment [2]. We use experimental
results as a benchmark for the calculated numbers. NMR shifts for Platinum and Hydrogens were
evaluated.




[1] Johnstone T.C.; Suntharalingam K.; Lippard S.J. Chem. Rev., 116. (2016) 3436-3486.

[2] Vicha J.; Patzchke M.; Marek R. Phys. Chem. Chem. Phys., 15 (2013) 7740-7754.