The crystal structures and absolute configurations of the anti-tumor complexes Pt(oxalato)(1R,2R-cyclohexanediamine) and Pt(malonato)(1R,2R-cyclohexanediamine)

Carboplatin and oxaliplatin decomposition in chloride medium, monitored by XAS

“…The Fourier transforms were calculated in the range 2-12 Å -1 for all solid samples and 2-10 Å -1 for all liquid samples; in both cases, the Fourier transforms are not corrected for the phase-shift. The fits were completed using the crystallographic data in the case of cisplatin, carboplatin and oxaliplatin compounds (respective references: Milburn and Truter, 1966, Beagley et al, 1985, Bruck et al, 1984.…”

Crystal structure of (benzonitrile)chloro(N-phenylamidine-N-cyclohexylamine) platinum(II) chloride hydrate, [PtCl(C7H5N)(C13H19N3)]Cl · 1.33H2O

“…The third generation drugs include compounds like oxaliplatin (irans-l-l,2-diaminocyclohexane platinum(O) oxalate), which showed a colorectal antitumor activity, can be administrated orally and had positive preclinical evaluations for use in cisplatin resistant tumors. Investigation on this type of chiral complexes showed that trans isomer trans-i (trans-(-)-1 R,2R) is more efficient than the corresponding trans-d (trans-(+)-1 S,2S) and the ci'j-isomer (\R,2S) [5]. According to an X-ray study carried out on the oxaliplatin complex [6], we found that although the complex was synthesized starting from the enantiomerically pure isomer trans-l (trans-(-)-lR,2R) and the platinum salt K2PtCU, the product does not only consist from the desired isomer, but from a mixture of both the trans-1 and trans-d isomers.…”

EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives

“…This was already observed in the model structures, EDO-Pt quantum-mechanically optimized 20 and oxaliplatin crystallographic data. 27 Furthermore, Pt-C ed distance distribution (3 in Fig. 3) is much broader than the Pt-C ox one (2 in Fig.…”

“…Effective phases and amplitudes were calculated with FEFF8 23 on the basis of the different model structures: the EDO-Pt gas-phase structure 20 optimized quantum-mechanically, and, the oxaliplatin, bis(oxalato) platinate(II), and bis(ethylenediamine) platinum(II) crystallographic structures. 27,28 The backscattering potentials were derived either from a SCF electronic density of the system (SCF) or using the atomic tabulated data (noSCF). All fits use FEFF8 mean free paths, except for some of the fits presented in Table IV(b), where the empirical minimal curve ( = 0.7, η = 3.0) was applied.…”

“…The quality factors are close to 1 or lower, and the fitted distances are in good agreement with the actual distances which are average distances issued from the CP-MD trajectory for EDO-Pt, 20 or the crystallographic structure for oxaliplatin. 27 Tables II and III present the fitted parameters obtained re- spectively for EDO-Pt simulated spectrum and one of the experimental spectra (OxaliPt-liq1, 10 mg/ml solution, excipient, Elettra; for other samples, see supplementary material 31 ). Figure 5 displays the corresponding experimental and theoretical EXAFS signals.…”