Synthesis, characterization, theoretical simulation, and DNA-nuclease activity of a newly synthesized Mn–oximato complex

Abstract

A new [Mn^II(sal-oxime)₂(H₂O)₂] complex has been synthesized and characterized by various spectroscopic techniques (IR, UV–vis, ESI-MS, and EPR studies). The molecular geometry of the complex was further established by DFT study. TD-DFT calculations also showed a good agreement with the experimental results of the complex. The DNA-binding activity of the complex has been studied by various physicochemical tools such as UV–vis spectroscopy and viscosity measurements. The intrinsic binding constant (K_b) of the complex with CT-DNA was calculated to be (2.40 ± 0.2) × 10³ M⁻¹. The results of the DNA-binding experiments were also supported by molecular docking. The compound showed a good nuclease activity which was assessed by gel electrophoresis technique.

Graphical Abstract

Keywords:

• Mn–Oximato complex
• DFT
• DNA-binding study
• DNA-nuclease activity
• molecular docking

Acknowledgments

The authors thank the “Department of Higher Education, Science and Technology and Biotechnology, Govt. of West Bengal” for financial support in the form of a Major Research Project [Sanction no. 849(Sanc.)/ST/P/S&T/9G-31/2013] sanctioned to KKM, where PD is a “Junior Research Fellow.” The authors also thank UGC, New Delhi for funding UVP Bio Doc-IT GEL Imaging system in the form of a major research project to KKM [39-706/2010(SR)]. A word of thanks also goes to Jadavpur University for providing the necessary facilities.