HATİCE GAMZE SOĞUKÖMEROĞULLARI, TUĞBA TAŞKIN TOK, FEYZA YILMAZ, İSMET BERBER, MEHMET SÖNMEZ

Synthesis, characterization, biological studies, and molecular modeling of mixed ligand bivalent metal complexes of Schiff bases based on $N$-aminopyrimidine-2-one/2-thione

New mixed Schiff bases, Cu(II), Co(II), Ni(II), and Mn(II) complexes, were synthesized derived from 5-chloro-2-hydroxyacethophenone and 1-amino-5-benzoyl-4-phenyl-1H-pyrimidine-2-one/thione. These complexes were characterized by elemental analysis, magnetic measurements, molar conductivity, IR, electronic, NMR, and mass spectral studies. All the complexes showed nonelectrolytic behavior. Moreover, the newly synthesized mixed ligand complexes were evaluated for their in vitro antimicrobial efficiency against bacteria and yeast. The compound named Co(L$_{1}$L) had good antifungal activity against Candida species, but no profound antibacterial effect against bacterial strains. In addition, the ground state geometries of the complexes were optimized using a semi-empirical method at PM6 level, which is a suitable and effective basis set for organometallic and large structures to obtain information about their 3D geometries and electronic structures.

Anahtar Kelimeler:

Mixed ligand, Schiff bases, metal complexes, biological activity, molecular modeling, PM6

Synthesis, characterization, biological studies, and molecular modeling of mixed ligand bivalent metal complexes of Schiff bases based on $N$-aminopyrimidine-2-one/2-thione

Keywords:

Mixed ligand, Schiff bases, metal complexes, biological activity, molecular modeling, PM6,

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Molecular modeling
In an attempt to gain a better insight into the molecular structure of the ligands and their complexes, geometry optimization was carried out using density functional theory at B3LYP/6-31G* level for the ligands and the semiempirical method at PM6 with no symmetry constrains for the complexes as implemented in Gaussian 09.34 4. Conclusion
Multiple drug resistance or multiresistant microorganisms are a significant public health problem in the medical environment all over the world and therefore there is an urgent need to find new drugs. In conclusion, we hope that the [CoL1L].4H2O chemical compound can be effective against fungi.