A New Cu (II) Complex With 1,3‐Dimethyl‐5‐Acetyl‐Barbituric Acid: Synthesis, Crystal Structure, DNA/BSA Binding Activities, ADME Predictions, and Anticancer Activities

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(1)

Опубликована: Янв. 1, 2025

ABSTRACT A new Cu (II) complex with 1,3‐dimethyl‐5‐acetyl‐barbituric acid was synthesized and characterized using elemental analysis, magnetic moment measurements, FTIR, X‐ray diffraction. Structural analysis revealed that the belongs to triclinic system P ‐1 space group. The copper ion is penta‐coordinated via five oxygen atoms in a slightly distorted square‐pyramidal geometry. Hirshfeld surface confirmed role of H‐atom contacts establishing crystal packing, most significant contributions arising from H … (48.6%) O/O (30.2%) interactions. Hydrogen bonding van der Waals interactions were identified as dominant forces packing. DNA binding studies demonstrated moderate groove binding, an intrinsic constant ( K b ) 1.00 × 10 4 M −1 . Viscosity measurements further supported groove‐binding interaction. Additionally, fluorescence quenching experiments bovine serum albumin (BSA) static mechanism bin 3.21 indicating stable formation. vitro cytotoxicity IC₅₀ values 5.67 ± 0.07 μM for MDA‐MB‐231, 9.56 0.24 Caco‐2, 37.92 0.03 LNCaP cells after 72 h, reduced toxicity toward noncancerous HEK‐293 (IC₅₀ = 41.36 μM). high selectivity index (SI 8.13) MDA‐MB‐231 highlights its strong compared cisplatin. In silico ADME (absorption, distribution, metabolism, excretion) predictions suggested favorable pharmacokinetic properties, including solubility low potential drug–drug interactions, supporting complex's therapeutic agent.

Язык: Английский

Nickel(II) complex of p-tolylglyoxime: structural investigations, ADMET predictions, in-silico DNA and HSA binding assessments

Journal of Coordination Chemistry, Год журнала: 2025, Номер unknown, С. 1 - 20

Опубликована: Апрель 26, 2025

Язык: Английский