Design of new L-proline based terphenyl ligand: Binding interactions with cobalt (II) chloride and cobalt (III)-containing nitrile hydratase by spectroscopic and computational approach

Abstract

A molecule having binding coordination with transition metal and metalloenzymes plays a crucial role in medicinal and industrial chemistry. Herein, we synthesize a new l-proline-based terphenyl ligand to investigate the binding interactions with cobalt (II) chloride and cobalt (III) containing nitrile hydratase by spectroscopic and theoretical approach. The formulated compound has been well characterized by elemental analysis, NMR (1H and 13C), FT-IR, Mass spectrometry. Moreover, the complete structure elucidation of synthesized l-proline-based terphenyl ligand was achieved via X-ray crystallography. The UV–visible spectroscopy and computational study reveals that the newly synthesized ligand confers a good binding response towards Cobalt (II) chloride and cobalt (III) containing nitrile hydratase enzyme as supported by calculated spectroscopic results and lower binding energy via molecular docking score, respectively. We hope that the present information can be utilized to develop new metal-coordinated compounds acting as useful metallodrugs or competitive artificial metalloenzymes.