TAILIEUCHUNG - Quantum chemical studies on binding of cis cis-[PtCl2(iPram)(Hpz)] to guanosine
Thermodynamic parameters, electronic structures, bonding characteristics and spectroscopic properties of the resulting complexes are investigated in the framework of density functional theory (B3LYP functional) along with correlation consistent basis sets. Computed results show that these interactions are dominated by electrostatic effects, namely H-bond contributions. Another remarkable finding is that the replacement of amine groups by larger ones accompanies with a moderate reaction between PtII and guanosine. | Vietnam Journal of Science and Technology 55 (6A) (2017) 51-62 QUANTUM CHEMICAL STUDIES ON BINDING OF cis-[PtCl2(iPram)(Hpz)] TO GUANOSINE Pham Vu Nhat Department of Chemistry, Can Tho University, 3/2 Street, Can Tho City, Viet Nam Email: nhat@ Received: 17 June 2017; Accepted for publication: 21 December 2017 ABSTRACT Quantum chemical calculations are employed to examine the interactions of hydrolysis products of cis-[PtCl2(iPram)(Hpz)] with the purine base site of DNA using guanosine as a model reactant. Thermodynamic parameters, electronic structures, bonding characteristics and spectroscopic properties of the resulting complexes are investigated in the framework of density functional theory (B3LYP functional) along with correlation consistent basis sets. Computed results show that these interactions are dominated by electrostatic effects, namely H-bond contributions. Another remarkable finding is that the replacement of amine groups by larger ones accompanies with a moderate reaction between PtII and guanosine. Keywords: cisplatin, Density Functional Theory, guanine, anticancer, hydrogen bonding 1. INTRODUCTION Cisplatin or cis-diamminedichloroplatinum(II) (cis-[Pt(Cl)2(NH3)2] or cis-DDP), is a widely-used antitumor drug which has been particularly successful in treatment of various fatal diseases, including testicular, ovarian, head and neck cancers [1, 2]. Unfortunately, the drug presents many limitations, for example, several side effects (such as nausea, ear damage, and vomiting) or both intrinsic and acquired resistance [3, 4, 5]. Therefore, for the past decades much effort has been devoted to the exploitation of alternative platinum complexes in order to limit these drawbacks [6]. However, the search for analogous compounds that outperform cisplatin has proved to be an extremely difficult task, not only because of the diversity of the compositions, structures and properties of replaced ligands, but also due to the lack of quantitative atomic .
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