Rational and experimental investigation of antihypotensive midodrine-Fe(III) complex: Synthesis, spectroscopy, DFT, biological activity and molecular docking

Abstract

A potent antihypotensive Midodrine (Md) drug can bind with Fe(III) by different coordinative sites to form [Fe-Md] complex. Inspection of the molecular structure was performed with a variety of experimental and computational techniques. The designed complex was characterized with FT-IR, UV–Visible, mass spectra (MS) depiction and X-ray photoelectron spectra (XPS). Computational performance was considered using DFT approach in achieving the optimized optimal structure. vibrational modes of the system were generated besides UV/vis spectra applying the exited state calculations (TD-DFT). Topological elaboration was described based on MEP, ELF and RDG analyses. The protein-binding affinity of the studied ligand and its Fe(III) complex was displayed via molecular docking approach to predict best lung cancer inhibition compared with the experimental results. [Fe-Md] showed significant favorable interaction with different amino acids included in the active sites of the target protein. A molecular dynamic simulation process was performed to predict the stability of the ligand inside the specific target lung-cancer protein by generating RMSD, DMSF, H-bonds and radius of gyration parameters.