Probing the biomolecular (DNA/BSA) interaction by new Pd(II) complex via in-depth experimental and computational perspectives: synthesis, characterization, cytotoxicity, and DFT approach

Abstract

Scientists should not forget that the rate of death as a result of cancer is far more than that of other diseases like influenza or coronavirus , so the research in this field is of cardinal significance. Therefore, a new and hydrophilic palladium(II) complex of the general formula [Pd(bpy)(proli-dtc)]NO 3 , in which bpy and proli-dtc are 2,2'-bipyridine and pyrroline dithiocarbamate ligands, respectively, was synthesized and characterized utilizing spectral and analytical procedures. Density functional theory (DFT) calculation was also performed with B3LYP method in the gas phase. The DFT and spectral analysis specified that the Pd(II) atom is found in a square-planar geometry. HOMO/LUMO analysis, quantum chemical parameters and MEP surface of the complex were investigated to acquire an intuition about the nature of the compound. Partition coefficient and water solubility determination showed that both lipophilicity and hydrophilicity of the compound are more than cisplatin. The 50% inhibition concentration (IC 50 ) value was evaluated against K562 cancer cells, the obtained result has revealed a promising cytotoxic effect. DNA and BSA binding of the complex were explored through multi-spectroscopic (UV-Vis, fluorescence, FRET, and CD) and non-spectroscopic (gel electrophoresis, viscosity and docking simulation) techniques. The obtained findings demonstrated that the complex strongly interacts with CT-DNA by hydrophobic interactions and possesses medium interaction with BSA via hydrogen bond and van der Waals forces, thus BSA could efficiently carry out complex transportation. Furthermore, the results of docking simulation agree well with the experimental findings. In conclusion, the new Pd(II) complex has cytotoxic activity and could interact with DNA and BSA effectively.

Silver(I) pyridinyl complexes with benzothiazole, thiophene, and furan moieties: DNA/protein‐binding, antibacterial, antioxidant, and anticancer studies

“…The intercept to slope ratio of 1/[A‐A°] versus 1/[complex] linear curve, where A and A° denote BSA absorbance in the presence and absence of complexes, respectively, was used to compute the binding constant K b . [ 69 ]…”

“…[68] Stepwise addition of varying respectively, was used to compute the binding constant K b . [69] A 1-µM BSA solution was titrated against various concentrations of the complexes (0-35 µM) and incubated at 25°C for 8 min for the fluorescence quenching method. BSA was excited at 280 nm and emitted at 346 nm wavelength.…”

Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents: A Synergistic Experimental and Structure-Based Virtual Screening

“…When DNA (200 μ M) was present or absent, we carefully monitored the intensity variations between 610 nm and 510 nm during the initial emission and excitation of EB [ 6 , 28 , 37 ]. Similarly, emission titrations for BSA interaction with different concentrations between 2.5 μ M and 25 μ M for all substances were conducted in a Tris-HCl buffer solution (pH: 7.4) between the regions of 300 nm and 400 nm [ 38 ].…”

“…In particular, the central metal does not contribute to stabilizing these FMOs (Figure 10 and Table 8). Additional descriptors such as absolute electro negativity (χ), absolute hardness (η), absolute softness (σ), chemical potential μ i , global electrophilicity (ω), and additional electronic charge (ΔN max ) are determined from the following equations ( 38)-( 43) [38], and their related fndings are summarized in Table 8. Absolute electronegativity (χ) indicates a substance is a Lewis acid or a base.…”

An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection

“…While DNA (200 µM) was present or absent, we vigilantly monitored the intensity variations between 610 nm and 510 nm during the initial emission and excitation of EB [ 27 ]. Correspondingly, the emission titrations for BSA interaction with different concentrations between 2.5 μM and 25 μM for all samples were conducted in a Tris-HCl buffer solution (pH: 7.4) between the regions of 300 nm and 400 nm [ 28 ].…”