Molecular mechanical and quantum chemical study on the species involved in the hydrolysis of cis-diamminedichloroplatinum(II) and substituted bis(ethylenediamine)dichloroplatinum(II) complexes Part I. Reactants and products

Nikolov, Georgi St.; Trendafilova, Natasha; Schönenberger, Helmut; Gust, Ronald; Kritzenberger, J.; Yersin, Hartmut

doi:10.1016/0020-1693(93)03765-3

Cited by 14 publications

(3 citation statements)

References 28 publications

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“…This hydrolysis was studied by several others using various levels of theory, where a common approach adopted has been to use DFT to optimize the geometries of the key intermediates and reevaluate their energies using higher level ab initio methods, and/or adding solvation corrections based on continuum dielectric models. describes the interaction of transplatin and the fragments trans-PtCl 2 (NH 3 + and Pt(NH 3 ) 3 2+ with G:C and A:T base pairs using DFT, followed by an MP2-based energy analysis (Nikolov, Trendafilova et al, 1994; Mantri and Baik, 2006; Zhang, Guo et al, 2001; Lau and Deubel, 2005). …”

Section: Molecular Mechanisms Of Cisplatin Pharmacologymentioning

confidence: 99%

Cisplatin in cancer therapy: Molecular mechanisms of action

Dasari

Tchounwou

2014

European Journal of Pharmacology

4,356

3,178

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Cisplatin, cisplatinum, or cis-diamminedichloroplatinum (II), is a well-known chemotherapeutic drug. It has been used for treatment of numerous human cancers including bladder, head and neck, lung, ovarian, and testicular cancers. It is effective against various types of cancers, including carcinomas, germ cell tumors, lymphomas, and sarcomas. Its mode of action has been linked to its ability to crosslink with the purine bases on the DNA; interfering with DNA repair mechanisms, causing DNA damage, and subsequently inducing apoptosis in cancer cells. However, because of drug resistance and numerous undesirable side effects such as severe kidney problems, allergic reactions, decrease immunity to infections, gastrointestinal disorders, hemorrhage, and hearing loss especially in younger patients, other platinum-containing anti-cancer drugs such as carboplatin, oxaliplatin and others, have also been used. Furthermore, combination therapies of cisplatin with other drugs have been highly considered to overcome drug-resistance and reduce toxicity. This comprehensive review highlights the physicochemical properties of cisplatin and related platinum-based drugs, and discusses its uses (either alone or in combination with other drugs) for the treatment of various human cancers. A special attention is given to its molecular mechanisms of action, and its undesirable side effects.

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Section: Molecular Mechanisms Of Cisplatin Pharmacologymentioning

confidence: 99%

Cisplatin in cancer therapy: Molecular mechanisms of action

Dasari

Tchounwou

2014

European Journal of Pharmacology

4,356

3,178

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“…Finally one should cite here a few quantum mechanical investigations that have been devoted to cisplatin and its derivatives. In addition to ab initio calculations aimed at developing or improving force field parameters, − one finds a few studies dealing more specifically with bonding features. − Some of those have relied on DFT calculations (with Becke−Perdew corrected exchange and correlation functionals) 72,116 using a relativistic pseudopotential for the platinum core and plane waves to describe the valence electrons. This methodological approach was chosen as a first step toward a more difficult goal, viz.…”

Section: Miscellaneousmentioning

confidence: 99%

Theoretical Studies in Palladium and Platinum Molecular Chemistry

2000

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A. Bare Metal Systems 562 B. Dinuclear Molecular Complexes 565 1. M(0)−M(0) Complexes 565 2. M(I)−M(I) Complexes 566 3. M(II)−M(II) Complexes 567 4. M(III)−M(III) and M(II)−M(IV) Complexes 570 C. Tri and Polynuclear Molecular Complexes 570 IV. Reactivity Studies 572 1. Oxidative Addition and Reductive Elimination 572 2. Migratory Insertion and Deinsertion, β-Hydride Elimination 581 3. Nucleophilic Attack on a Coordinated Ligand 587 4. Ligand Substitution Reactions 591 5. Metal-Mediated Oxidation Reactions 593 6. Studies of Catalytic Cycles 595 V. Conclusion and Perspectives 595 VI. References 596 Alain Dedieu was born in 1947 and graduated from the Ecole Nationale Supe ´rieure de Chimie de Strasbourg in 1969. He completed his Ph.D. degree from the Universite ´Louis Pasteur, Strasbourg, in 1975. After one year of postdoctoral studies with Professor Roald Hoffmann at Cornell University, he came back to the Universite ´Louis Pasteur, where he is now Directeur de Recherche at the Centre National de la Recherche Scientifique. His main research interests are in theoretical transition metal chemistry, with an emphasis on the reactivity aspects.

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“…122 The reactants and products of the hydrolysis of cisplatin and substituted bis(ethylenediamine)dichloroplatinum(II) complexes (see eq 7), have been analyzed by molecular mechanics and extended Huckel calculations.123 Pt(en)Cl2 + H20 ^[Pt(en)(H20)Cl]+ + Cl" (7) The chair and half-chair conformers as well as the d, A, and meso isomers of the platinum ethlyenediamine products and reactants were minimized with MMX in both tetrahedral and square planar geometries. 123 The values and origin of the metal parameters are not reported. The complexes were constrained to a square planar geometry by fixing the donor atoms to the xy plane.…”

Section: B Nucleotide Complexesmentioning

confidence: 99%