Synthesis, molecular structure, theoretical calculation, DNA/protein interaction and cytotoxic activity of manganese(III) complex with 8-hydroxyquinoline

• Synthesis and structural characterizations of complex (1) [Mn(8-hq)3].
• DNA/protein interaction of complex 1.
• Molecular docking and theoretical calculation of ligand and its complex 1.
• Antimicrobial screening of ligand and its complex 1.
• Cytotoxic activity of complex 1 against MCF-7.

Manganese(III) complex (1) [Mn(8-hq)3] (where 8-hq = 8-hydroxyquinoline) has been synthesized and characterized by elemental, spectral (UV–vis, FT-IR) and thermal analysis. The structure of complex (1) has been determined by single crystal X-ray diffraction studies and the configuration around manganese(III) ion was elongated octahedral coordination geometry. Density functional theory calculations were performed for ligand and its complex. Binding studies of ligand and complex 1 with calf thymus DNA (CT-DNA) was investigated by absorption, fluorescence, circular dichroic (CD) spectroscopy and viscosity measurements. Absorption spectral studies revealed that ligand and complex 1 binds to DNA groove and its intrinsic binding strength has been found to be 2.57 × 104 and 2.91 × 104 M−1. A molecular docking study confirm that the complex 1 is a minor groove binder and was stabilized through hydrogen bonding interactions. Complex 1 exhibits a good binding propensity to bovine serum albumin (BSA) protein. The in vitro cytotoxicity study of complex 1 on breast cancer cell line (MCF-7) indicate that it has the potential to act as effective anticancer drug, with IC50 values of 3.25 μM. The ligand and its complex have been screened for antimicrobial activities and the complex showed better antimicrobial activity than the free ligand.

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