Synthesis, Spectroscopic, Biological and DFT Studies of 2,4,6-Tris(4-Carboxyphenylimino-41-Formylphenoxy)-1,3,5-Triazine and its Trinuclear Dy(III) and Er(III) Salen Capped Complexes
Keywords:
Tripodal Schiff base; 1,3,5-triazine, trinuclearDy/Er(III) complexes; antimicrobial activity, antimalarial activity; DFT, , dockingAbstract
Communication in Physical Sciences 2020, 7(3): 182-202
Authors: Uchechukwu S. Oruma, Pius O. Ukoha, Collins U. Ibeji, Lawrence N. Obasi, Obinna C. Okpareke, Ebubechukwu N. Dim, Klaus Jurkschat and Ponnadurai Ramasami
Received 29 August 2021/Accepted 23 September 2021
A tripodal Schiff base ligand, 2,4,6-tris(4-carboxyphenylimino-41-formylphenoxy)-1,3,5-triazine (H3CT) and its trinuclear Dy(III) and Er(III) complexes were synthesized. Characterization of these compounds was done via UV-Visible, IR, 1H, and 13C NMR spectroscopies, elemental analysis, and molar conductivity measurements. The spectral studies indicate that the ligand is hexadentate and coordinates to Dy/Er(III) ions through the oxygen atoms of the carboxylic group. The trinuclear complexes were characterized as being bridged by a carboxylic group to the Dy(III) and Er(III) salen centers and display a coordination number of six. Biological studies revealed that the Dy(III) complex showed the highest activity against tested microorganisms and also gave the highest percentage parasitemia inhibition (84.0 %) relative to Artesunate (87.2 %). DFT calculations were carried out to enhance understanding of H3CT at the molecular level based on (B3LYP)/6-31+G(d,p). The molecular docking results revealed the binding mode of H3CT complexed with Staphylococcus aureus.
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