Please login first
Molecular modeling: The interactions between novel heteronuclear Pt-L-Zn complexes and DNA
* 1 , 2 , 1 , 3 , 4 , 5
1  Institute for Information Technologies Kragujevac, Department of Science, University of Kragujevac, Jovana Cvijica bb, 34000 Kragujevac, Serbia
2  Faculty of Science, University of Kragujevac, Radoja Domanovića 12 P.O. Box 60, 34000 Kragujevac, Serbia
3  Faculty of Medical Sciences, University of Kragujevac, Svetozara Markovica 69, 34000 Kragujevac, Serbia
4  University of Belgrade, Faculty of Chemistry
5  Department of Chemical-Technological Sciences, State University of Novi Pazar, Vuka Karadžića bb, 36300 Novi Pazar, Serbia
Academic Editor: Alfredo Berzal-Herranz

Published: 01 November 2022 by MDPI in 8th International Electronic Conference on Medicinal Chemistry session General (registering DOI)

The four novel complexes [{cis-PtCl(NH3)(μ-4,4′-bipyridyl)ZnCl(terpy)}](ClO4)2 (C1), [{trans-PtCl(NH3)(μ-4,4′-bipyridyl)ZnCl(terpy)}](ClO4)2 (C2), [{cis-PtCl(NH3)(μ-pyrazine)ZnCl(terpy)}](ClO4)2 (C3) and [{trans-PtCl(NH3)(μ-pyrazine)ZnCl(terpy)}](ClO4)2 (C4) (where terpy = 2,2′:6′,2′′-terpyridine) were investigated using molecular docking as a powerful in silico method for determination of interaction between hetronuclear complexes and DNA.

The principal interaction between C1 complex and DNA came from H-bonds (at the sites DT19, DA18 nucleotides), and van der Waals forces. Likewise, connection between C2 complex and DNA included covalent H-bonds (DA18, DT19, DG4). On the other hand, complex C3 was bind with DC3, DG2 and DT19 nucleotide basis through conventional H-bonds. The complex C4 was bind with DG10, DT20 and DT19 through conventional H-bonds. Additionally, the complexes C1-C4 show that π interactions were also involved in their binding with DNA. The chelating ability of terpy ligands enhances the complex stability, while their planarity promotes intercalative interaction of the complexes with DNA due to π-stacking between the plane of the aromatic rings and DNA base pairs.

Keywords: molecular docking; DNA interactions; heteronuclear complexes