Crystal structure, Hirshfeld surface analysis, molecular modeling, electrochemical properties, and potential medicinal activity of a novel binuclear Co(II) complex

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(11)

Опубликована: Июль 19, 2024

A quinoxaline‐based ligand, 6,7‐dimethyl‐2,3‐di(2‐pyridyl)quinoxaline (Me 2 dpq), and its unique binuclear Co(II)‐Me dpq complex were prepared analyzed using single crystal X‐ray diffraction several spectroscopy techniques. Hirshfeld surface analyses also used to clarify the Me ligand packing. The crystallized in triclinic P‐1 space group exhibited a distorted trigonal bipyramidal geometry around cobalt(II) ion. Each Co(II) ion coordinated through two N donor centers from pyridyl quinoxaline rings along with terminal Cl bridged atoms. binding properties of CT‐DNA studied by techniques, namely UV–Vis spectroscopy, fluorescence quenching, viscosity measurements, thermal denaturation, gel electrophoresis. interaction tests demonstrated that both parent bind DNA an intercalative way. antioxidant studies novel illustrated significant activity against DPPH • radicals. vitro cytotoxic effect Co(II)‐complex on MCF‐7 Hep‐G2 tumor cell lines was evaluated MTT assay. showed had superior toward tested lines. Molecular docking synthesized compounds employed figure out way they would associate biologically macromolecular target B‐DNA (PDB: 1BNA). Thus, this study is anticipated provide opportunities for successful utilization many medical domains.

Язык: Английский

Comprehensive Exploration of Water‐Soluble Schiff Base Complexes of Ni (II), Cu (II), Mn (II), and Ce (III): Electrochemical, Computational, and Biological Studies

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 16, 2025

ABSTRACT Novel water‐soluble Ni(II), Cu(II), Mn(II), and Ce(III) complexes of sodium 4‐hydroxy‐3‐((2‐picolinoylhydrazineylidene)methyl)benzenesulfonate ligand (NaH 2 PH) were synthesized characterized by the different analytical methods spectroscopic techniques as well magnetic measurements. The chemical structures studied chelates supported computational studies using DFT calculation. acts a mono‐negative tridentate (ONN) in copper (II) complex (C=N) py , az deprotonated enolic oxygen atom (C‐O). In [Mn (NaPH)Cl (H O) ] complex, NaH PH bi‐negative tetradentate (ONNO) via (OH) phenolic (C=N*) groups around first Mn (II), (HO) coordinated to another Mn(II). As bidentate (ON) ligand, functions [Ni(NaHPH)Cl(H O)]·3H O complex. [Ce(NaPH)Cl(H isotropic shape ESR spectrum [Cu(NaHPH)(H Cl].H confirmed octahedral geometry copper(II) ion. voltammogram Cu(II) Mn(II) ions exhibited two oxidation reduction waves. antiradical potencies discovered have good radical scavenging activities against ABTS DPPH radicals. Antimicrobial isolated been assessed selected microorganism. According molecular docking studies, shows higher interaction MCF‐7 (PDB ID: 3W2S), which has agreement with experimental data.

Язык: Английский

New thermodynamic insights into pregabalin interactions with H+, Na+, Mg2+, Ca2+, Cu2+, Zn2+: Equilibrium constants, enthalpy changes and sequestering ability

The Journal of Chemical Thermodynamics, Год журнала: 2024, Номер 201, С. 107411 - 107411

Опубликована: Окт. 28, 2024

Язык: Английский