New DNA-Interactive Manganese(II) Complex of Amidooxime: Crystal Structure, DFT Calculation, Biophysical and Molecular Docking Studies

Abstract

A manganese(II) complex [Mn II (HL 1 ) 2 (Cl)-(CH 3 COO)](1) based on the amidooxime ligand was synthesized and characterized by single-crystal X-ray diffraction studies, elemental analysis, UV−vis, and IR spectroscopy. The structural and spectral parameters were further supported using DFT/ B3LYP. The complex (1) is mononuclear, having an octahedral geometry. The interaction of 1 with calf thymus DNA was investigated by spectroscopic and calorimetric techniques. The complex was found to interact with DNA through the groovebinding mode. From the isothermal titration calorimetry experiment, the binding constant between 1 and DNA was estimated to be (4.39 ± 0.01) × 10 5 M −1 . The negative standard molar Gibbs energy change (ΔG 0 ) and positive entropy (TΔS 0 ) values obtained from the calorimetry study confirmed the spontaneity of 1-DNA complexation. Thermodynamic parameters also suggested that the process of interaction of 1 with DNA was entropy-driven. The molecular docking study revealed that 1 binds at G30, C29, T31, A14, and G13 base pairs of the DNA chain in the minor groove.

Interactions of Mn complexes with DNA: the relevance of therapeutic applications towards cancer treatment

“…18A). 133 Complex 37 interacts with CT-DNA through the groove binding mode (Fig. 18B) as delineated by spectroscopic and calorimetric studies.…”

Understanding the Selective Extraction of the Uranyl Ion from Seawater with Amidoxime-Functionalized Materials: Uranyl Complexes of Pyrimidine-2-amidoxime

“…Our purpose is to investigate how the {UO 2 } 2+ reactivity is affected by the number of the amidoxime groups and the positions of the heterocyclic nitrogen atoms in the aromatic ring; we hope that our studies will contribute to the understanding of the chemistry of polymeric sorbents possessing amidoxime group(s) and neighboring donor groups toward the selective removal of the uranyl ion from seawater. The coordination chemistry of pmadH 2 has been studied [34][35][36][37][38][39][40][41][42][43][44], but complexes of 5f metal ions have not been reported to date. Compounds containing the amidoxime group -C(NH 2 )=NOH have gained intense interest in recent years because of their involvement in supramolecular materials and biological chemistry [45,46]; another interesting chemical aspect of such compounds is their tautomerism [47,48].…”