Article info.

ABSTRACT

Received date: 12/05/2016

Accepted date: 30/03/2017

Ab initio 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 Pt^II and the nucleobases.

Keywords

Anticancer, cisplatin, density functional theory, guanine, hydrogen bonding

Cited as: Vy, B. T., Nhat, P. V., 2017. An Ab initio study of cis-[PTCL₂(Ipram)(Hpz)] binding to base purines guanine and adenine. Can Tho University Journal of Science. Vol 5: 65-79.