Page 119 - Book of Abstracts 2020

8 Biannual Conference on Chemistry - CHEM 08
th

Preparation, Structural Investigation, Biological

Evaluation, DFT and MOE Studies of Novel Ferrocenyl
Schiff Base and its Transition Metal Complexes
1,2
Reem G Deghadi , Walaa H Mahmoud , Gehad G Mohamed
1
1,2
1 Chemistry Department, Faculty of Science, Cairo University, Giza,
12613, Egypt
2 Egypt Nanotechnology Center, Cairo University, 6 October City, Giza,
th
El-Sheikh Zayed, 12588, Egypt

ABSTRACT

An organometallic Schiff base (L) and its octahedral Cr(III), Mn(II), Fe(III),
Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes were synthesized. The ligand
was prepared by reacting
3,4-diaminopyridine with 2-acetylferrocene in 1:1 molar ratio for ligand
formation and by reacting metal chlorides with ligand in 1:1 molar ratio for
complexes formation. All prepared compounds have been characterized by
using different techniques such as elemental analysis (C, H, N, M), molar
conductance, IR, UV-Vis, H-NMR, SEM and mass spectral analysis. Also, their
1
TG and DTG behaviour have been studied. All complexes have an octahedral
structure. The ligand coordinated to the metal ions through the nitrogen
atoms of azomethine and amino groups. Furthermore, computational studies of
the ligand have been carried out by DFT/B3LYP method. HOMO and LUMO
energy values, chemical hardness-softness, electronegativity, electrophilic index
and other parameters were calculated. The antimicrobial activities of the ligand
and its metal complexes have been investigated by using different bacterial
species [Bacillus subtilis, Staphylococcus aureus, Escherichia coli, Salmonella
typhimurium] and fungal species included [Aspergillus fumigatus and
Candida albicans]. The effect of these compounds on the proliferation of human
breast cancer (MCF-7) cell line was studied and then compared with the parent
free organometallic Schiff base. Docking studies have been used to determine
the probable binding mode between the ligand and its Cd(II) complex with
the active site of 3HB5, 2HQ6 and 1GS4 receptors.

BOOK OF ABSTRACTS CHEM 08 (2020) Page 118