Biological activity of bis-(morpholineacetato)palladium(II) complex: Preparation, structural elucidation, cytotoxicity, DNA-/serum albumin-interaction, density functional theory, in-silico prediction and molecular modeling.
Spectrochim Acta A Mol Biomol Spectrosc
; 281: 121543, 2022 Nov 15.
Article
em En
| MEDLINE
| ID: mdl-35797947
ABSTRACT
In an effort to discover a novel potential bioactive compound, a mono-nuclear Pd(II) complex with an amino acid derivative as ligand was synthesized and characterized through experimental and computational methodologies. A square-planar configuration was suggested for palladium(II) complex utilizing density functional theory. MEP map and Mulliken atomic charge were detected electrophilic and nucleophilic regions of the compound for reactions. The lipophilicity and cytotoxic activity of the complex was more effective than cisplatin. Also, OSIRIS DataWarrior revealed proper oral bioavailability and good drug-likeness for the compound. In-vitro binding behavior of the Pd(II) complex with DNA and serum albumin (BSA) were fully determined via variety of procedures including fluorescence, UV-Vis, CD, viscosity, gel electrophoresis experiments and molecular simulation. The negative signs of ΔH° and ΔS° for Pd(II) complex-CT-DNA/-BSA systems indicated the existence of hydrogen bonding/van der Waals interactions for both binding systems. Additionally, docking simulation illustrated the interaction of Pd(II) complex with the minor groove of DNA and the hydrophobic cavity of the BSA (drug binding site I).
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Paládio
/
Albumina Sérica
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Ano de publicação:
2022
Tipo de documento:
Article