DFT study of [Pt(Cl)2L] complex (L = rubeanic acid) and its derived compounds with DNA purine bases
Kumar A.First
;Gatto G.Second
;Delogu F.Penultimate
;Pilia L.
Last
2020-01-01
Abstract
In this study, we present a systematic computational investigation on the electronic properties of cisplatin (cis-[Pt(Cl)2(NH3)2] (CP) and complex [Pt(Cl)2L] (1) (L = rubeanic acid) employing all-electron density functional theory. In detail, we analyzed essential molecular properties such as geometrical parameters, ionization energies, electron affinity, highest occupied molecular orbital, and lowest unoccupied molecular orbital energies. Concerning CP, molecule 1 exhibited improved lipophilicity and a pronounced electrophilic property. Furthermore, to investigate and compare the DNA binding capability between CP and molecule 1, we extended the investigation to the guanine and adenine derived complexes, respectively. Complexes of molecule 1 with the adenine and guanine bases followed a similar trend of stability found for CP systems, with the highest affinity found for guanine complexes. Altogether, molecule 1 displayed promising physicochemical and druglikeness features to serve as a starting point for developing a drug-like enough that could be therapeutically useful.File | Size | Format | |
---|---|---|---|
Manuscript_Chemical_Physics_rev.pdf Open Access from 30/11/2021
Type: versione post-print
Size 1.27 MB
Format Adobe PDF
|
1.27 MB | Adobe PDF | View/Open |
Chemical Physics 530_2020_Article 110646.pdf Solo gestori archivio
Description: articolo
Type: versione editoriale
Size 3.81 MB
Format Adobe PDF
|
3.81 MB | Adobe PDF | & nbsp; View / Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.