Structure Elucidation, Hirshfeld Surface Analysis, Molecular Docking and Computational Studies of a Jahn-Teller Distorted Octahedral Cobalt (II) Complex with Saccharin Ligand


Mohammed H. A. , SERT Y. , Albayati M. R. , DEGE N., ŞEN F.

POLYCYCLIC AROMATIC COMPOUNDS, 2022 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Publication Date: 2022
  • Doi Number: 10.1080/10406638.2022.2089702
  • Title of Journal : POLYCYCLIC AROMATIC COMPOUNDS
  • Keywords: DFT, molecular docking, Saccharin, Jahn-Teller, CRYSTAL-STRUCTURE, VERSATILE

Abstract

A Jahn-Teller distorted octahedral cobalt(II) complex with saccharin and water ligands was synthesized and characterized using single-crystal X-ray diffraction, density functional theory calculation, surface analysis (MEP and Hirshfeld) and molecular docking studies. Co(II) center is six-coordinated in a distorted octahedral arrangement, with the two water O atoms located in the axial positions, and the two water O atoms and the saccharin N atoms located in the equatorial plane. Theoretical molecular modeling was carried out with Density Functional Theory (DFT) using UB3LYP with hybrid function LANL2DZ. To support intra-molecular and inter-molecular bondings in crystal structure, molecular electrostatic potential (MEP) and Hirshfeld surfaces are generated and visualized. The molecular docking analysis was investigated between cobalt complex ligand and the receptor of breast cancer mutant PDB: 3HB5-oxidoreductase.