Synthesis, Characterization,
DFT calculations and molecular Docking study of Novel Copper mixed ligands complex
on Drosophila melanogaster for insecticidal properties
Khan Ahmad Shamshad
Res. J. Chem. Environ; Vol. 27(9); 102-111;
doi: https://doi.org/10.25303/2709rjce1020111; (2023)
Abstract
In this study, the novel mixed ligand complex of copper is prepared from (Z)-N’-((E)-2-hydroxy-3,5-diiodobenzylidene)-N,N-dimethylcarbamohydrazono-thioic
acid schiff base(H2L)and 2,2’-bypyridine. The characterization has been done by
NMR, elemental analysis, IR and HRMS. Computation calculations based on DFT showed
that the HOMO-LUMO energy gap is -5.81 eV for ligand and -5.53 eV for the Cu(II)
complex and the [Cu(L)(bipy)] is having square pyramidal geometry.
The binding energy values obtained from the molecular docking with acetylcholinesterase
enzymes of Drosophila melanogaster for ligand (H2L) and [Cu(L)(bipy)] are -6.8 and
-7.4 (kcal/mol) respectively. These values showed that the ligand (H2L) and [Cu(L)(bipy)]
are having affinity for the target enzyme.
