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. 2014 Feb 11:2014:817365.
doi: 10.1155/2014/817365. eCollection 2014.

Spectral characterization and 3D molecular modeling studies of metal complexes involving the O, N-donor environment of quinazoline-4(3H)-one Schiff base and their biological studies

Kuruba Siddappa  1 , Sunilkumar B Mane  1 , Deene Manikprabhu  2
Affiliations

Spectral characterization and 3D molecular modeling studies of metal complexes involving the O, N-donor environment of quinazoline-4(3H)-one Schiff base and their biological studies

Kuruba Siddappa et al. ScientificWorldJournal. .

Abstract

A simple condensation of 3-amino-2-methylquinazoline-4-one with 2-hydroxy-1-naphthaldehyde produced new tridentate ONO donor Schiff base ligand with efficient yield. The structural characterization of ligand and its Cu(II), Ni(II), Co(II), Mn(II), Zn(II), and Cd(II) complexes were achieved by the aid of elemental analysis, spectral characterization such as (UV-visible, IR, NMR, mass, and ESR), and magnetic data. The analytical and spectroscopic studies suggest the octahedral geometries of Cu(II), Co(II), Ni(II) and Mn(II) complexes and tetrahedral geometry of Zn(II) and Cd(II) complexes with the tridentate ONO Schiff base ligand. Furthermore, the conclusions drawn from these studies afford further support to the mode of bonding discussed on the basis of their 3D molecular modeling studies by considering different bond lengths, bond angles, and bond distance. The ligand and its metal complexes evaluated for their antimicrobial activity against Staphylococcus aureus (MTCC number 7443), Bacillus subtilis (MTCC number 9878), Escherichia coli (MTCC number 1698), Aspergillus niger (MTCC number 281), and Aspergillus flavus (MTCC number 277). The MIC of these compounds was found to be most active at 10 μ g/mL concentration in inhibiting the growth of the tested organisms. The DNA cleavage activity of all the complexes was studied by gel electrophoresis method.

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Figures

Scheme 1
Scheme 1
Scheme 2
Scheme 2
Scheme 3
Scheme 3
Synthetic route for the preparation of ligand HNMAMQ.
Figure 1
Figure 1
Molecular modeling structure of ligand HNMAMQ.
Figure 2
Figure 2
Molecular modeling structure of Cu(II) complex.
Figure 3
Figure 3
Molecular modeling structure of Ni(II) complex.
Figure 4
Figure 4
Molecular modeling structure of Co(II) complex.
Figure 5
Figure 5
Molecular modeling structure of Mn(II) complex.
Figure 6
Figure 6
Molecular modeling structure of Zn(II) complex.
Figure 7
Figure 7
Molecular modeling structure of Cd(II) complex.
Figure 8
Figure 8
Solvent accessible surface of ligand HNMAMQ.
Figure 9
Figure 9
Solvent accessible surface of Cu(II) complex.
Figure 10
Figure 10
Connolly molecular surface of ligand HNMAMQ.
Figure 11
Figure 11
Connolly molecular surface of Cu(II) complex.
Figure 12
Figure 12
Total charge density of ligand HNMAMQ.
Figure 13
Figure 13
Total charge density of Cu(II) complex.
Figure 14
Figure 14
Proposed structures of Cu(II), Ni(II), Co(II), and Mn(II) complexes.
Figure 15
Figure 15
Proposed structures of Zn(II) and Cd(II) complexes.
See this image and copyright information in PMC

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