DFT study of the structural and electronic properties of selected organogold (III) compounds with characteristic anticancer activity

U Ndagi, MM Lawal, ME Soliman - Russian Journal of Physical Chemistry …, 2019 - Springer
The limitless exploration for the discovery of potential drug candidates for cancer treatment
has become a worldwide research priority. More importantly is the chemistry of gold (III) …

New Au (III)-and Fe (III)-based complexes of bio-pharmacological interest: DFT and in silico studies

Y Arbia, S Abtouche, M Dahmane… - Theoretical Chemistry …, 2023 - Springer
Many researchers have tried to overcome the limitations of clinical Cis-platin, which has led
to several generations of platinum-based drugs that are derived from the Cis-platin matrix …

[HTML][HTML] Gold (III) complexes: An overview on their kinetics, interactions with DNA/BSA, cytotoxic activity, and computational calculations

S Radisavljević, B Petrović - Frontiers in chemistry, 2020 - frontiersin.org
In the last few years, metallodrugs play a key role in the development of medicinal chemistry.
The choice of metal ion, its oxidation state and stability, and the choice of inert and labile …

Density functional theory study of gold (III)-dithiocarbamate complexes with characteristic anticancer potentials

MM Lawal, IA Lawal, MJ Klink, GF Tolufashe… - Journal of inorganic …, 2020 - Elsevier
The application of gold as drug candidate dated back to 2500 BC and its relevance in
medicine became more appealing following 1985 FDA approval of ingested Auranofin for …

Potential antitumor gold drugs: DFT and XANES studies of local atomic and electronic structure

MA Soldatov, I Ascone… - Journal of Physics …, 2009 - iopscience.iop.org
Geometry structure optimization of the potential antitumor agent Au (bipy)(OH) 2 was carried
out by means of density functional theory simulations. The experimental Au L 3-edge X-ray …

Nature of metal–drug bond in some antitumor active complexes of coinage metal ions

B Naderizadeh, M Bayat - ACS omega, 2020 - ACS Publications
N-Heterocyclic carbene and phosphine can be labeled as solid σ-donor ligands and can
contribute to stable complexes. In addition, the constructed complex can accommodate a …

[HTML][HTML] Computational studies of Au (I) and Au (III) anticancer metallodrugs: A survey

I Tolbatov, A Marrone, C Coletti, N Re - Molecules, 2021 - mdpi.com
Owing to the growing hardware capabilities and the enhancing efficacy of computational
methodologies, computational chemistry approaches have constantly become more …

The π‐Back‐Bonding Modulation and Its Impact in the Electronic Properties of CuII Antineoplastic Compounds: An Experimental and Theoretical Study

JC García‐Ramos, R Galindo‐Murillo… - … A European Journal, 2014 - Wiley Online Library
A complete study of the electronic density distribution in antineoplastic mixed chelate
complexes of the type [Cu (N N)(glycinate) H2O] NO3 (N N= 2, 2′‐bipyridine (bpy)(1), 4 …

Nature of metal–NHC bonds in some potential anticancer [(NHC (R)) 2→ M]+(M= CuI, AgI, AuI, R= n-propyl, n-butyl, n-pentyl, n-hexyl, n-heptyl, n-octyl, n-nonyl, n …

B Naderizadeh, M Bayat - Mendeleev Communications, 2021 - Elsevier
A theoretical study of the structures and nature of the M← C bonds in NHC Cu I, Ag I and Au
I cation complexes with two N, N′-dialkylbenzimidazolin-2-ylidene ligands was performed …

Synthesis, characterization, DFT calculations and application of some metal complexes derived from 2-(((2-(dimethylamino) ethyl) amino)(4-nitrophenyl) methyl)-3 …

P Nariya, S Thakore - Inorganic Chemistry Communications, 2023 - Elsevier
Abstract Vanadium, Ruthenium and Nickel complexes were synthesized using tridentate
(ONN) donor mannich base ligand derived from bioactive molecule lawsone. The proposed …