Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 65, Issue 11, Pages 5393-5404Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jced.0c00529
Keywords
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Funding
- Science & Engineering Research Board (SERB), Govt. of India [PDF/2016/000080, PDF/2016/000334]
- Council of Scientific and Industrial Research (CSIR), Govt. of India [ESC 0103]
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A manganese(II) complex [Mn-II(HL1)(2)(Cl)-(CH3COO)] (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 groove-binding mode. From the isothermal titration calorimetry experiment, the binding constant between 1 and DNA was estimated to be (4.39 +/- 0.01) x 10(5) M-1. The negative standard molar Gibbs energy change (Delta G(0)) and positive entropy (T Delta S-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.
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