An Ab initio study of cis-[PTCL2(Ipram)(Hpz)] binding to base purines guanine and adenine

Pham Vu Nhat * and Bui Thuy Vy

* Corresponding author (nhat@ctu.edu.vn)

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Received: 12 May 2016
Revised: 10 Jul 2016
Accepted: 30 Mar 2017
Published: 31 Mar 2017
DOI: 10.22144/ctu.jen.2017.008
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Pham, V. N., & Bui, T. V. (2017). An Ab initio study of cis-[PTCL2(Ipram)(Hpz)] binding to base purines guanine and adenine. CTU Journal of Innovation and Sustainable Development , (05), 65-79. https://doi.org/10.22144/ctu.jen.2017.008
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No. 05 (2017)

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Abstract

Quantum chemical calculations are employed to examine interactions of hydrolysis products of cisplatin and a novel derivative cis-[PtCl2(iPram)(Hpz)] with the purine base sites of DNA using guanine and adenine as model reactants. Thermodynamic parameters, electronic structures, bonding characteristics and spectroscopic properties of the resulting complexes are investigated in the framework of density functional B3LYP method along with correlation-consistent basis sets. The computed results show that these interactions are dominated by electrostatic effects, namely H-bond contributions, and there exists a flow charge from H atoms of ligands to the base. Another remarkable finding is that the replacement of ammine groups by larger ones accompanies with a somewhat moderate reaction between PtII and the nucleobases.
Keywords: Anticancer, cisplatin, density functional theory, guanine, hydrogen bonding

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