Skip to content
Research Article Open access CC BY 3.0

Stability and Antimicrobial Activity of Transition Metal (II) Complexes with SNO and ONO Functionalized Ligand: A Computational Study

Fakhr M. Abu-Awwad, Nabil M. El-Halabi

Chemical Science International Journal · pp. 759–773 · Published 26 May 2014

10.9734/ACSJ/2014/10427

Abstract

In this work, the structural, surface potential, and antimicrobial aspects of a set of recently synthesized and published complexes of five transition metals(II) are investigated using the semiempirical PM6 and B3LYP/6-31G* methods. The complexes ML2 [M = Ni, Cu, and Zn] are mainly composed of 2-thiophenecarbaldehyde isonicotinoyl hydrazone containing a trifunctional SNO-donor system. Experimentally, the complexes were synthesized and characterized using their conductivity, IR, and partially using 1H NMR, and MS spectra, where they show similar properties to those in their analogous NNO functionalized ligand and ONO donor ligand. The attained wavefunction for each of the complexes was subsequently used to compute six molecular descriptors which were then investigated in light of their reported antimicrobial activities against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa. The findings are further explored to elucidate the impact of the structural features on the complex biological activity. It is concluded that the type of transition metal is significantly impacting the antimicrobial activity of the complex, where the structural features of Mn(II) counterpart complexes were computationally inspected and their untested biological activities was predicted.

Metal (II) complexes SNO- ONO-donor ligand PM6 QSAR antibacterial activity

References (23)

  1. 1 The use of conductivity measurements in organic solvents for the characterisation of coordination compounds [DOI]
  2. 2 Comprehensive Coordination Chemistry II
  3. 3 6-31G* basis set for atoms K through Zn [DOI]
  4. 4 Resistance to Antibiotics: Are We in the Post-Antibiotic Era? [DOI]
  5. 5 Properties of atoms in molecules: atomic volumes [DOI]
  6. 6 Trends in Antibiotic Resistance Among Diarrheal Pathogens Isolated in Thailand Over 15 Years [DOI]
  7. 7 Application of the PM6 method to modeling the solid state [DOI]
  8. 8 DNA Binding, Cleavage, and Cytotoxic Activity of the Preorganized Dinuclear Zinc(II) Complex of Triazacyclononane Derivatives [DOI]
  9. 9 DNA cleavage, antimicrobial, spectroscopic and fluorescence studies of Co(II), Ni(II) and Cu(II) complexes with SNO donor coumarin Schiff bases [DOI]
  10. 10 SAR, QSAR and Docking of Anticancer Flavonoids and Variants: A Review [DOI]
  11. 11 Mono-, di- and tri-nuclear Ni(II) complexes of N-, O-donor ligands: structural diversity and reactivity [DOI]
  12. 12 Synthesis and Crystal Structure
  13. 13 Synthesis, characterization and biological properties of Co(II), Ni(II), Cu(II) and Zn(II) complexes with an SNO functionalized ligand [DOI]
  14. 14 Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy [DOI]
  15. 15 QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening [DOI]
  16. 16 Synthesis and Crystal Structures of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) Metal Complexes with NNO Functionalized Ligands [DOI]
  17. 17 Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-States [DOI]
  18. 18 SYNTHESIS, CHARACTERIZATION, AND BIOLOGICAL PROPERTIES OF BIVALENT TRANSITION METAL COMPLEXES OF Co(II), Cu(II), Ni(II), AND Zn(II) WITH SOME ACYLHYDRAZINE DERIVED FURANYL AND THIENYL ONO AND SNO DONOR SCHIFF BASE LIGANDS [DOI]
  19. 19 Modeling Discrimination between Antibacterial and Non‐Antibacterial Activity based on 3D Molecular Descriptors [DOI]
  20. 20 Copper(II) complexes containing a CuN4O2 coordination sphere assembled via pyridine-imine-amide coordination: Synthesis, structure and properties [DOI]
  21. 21 Molecular surface electrostatic potentials of anticonvulsant drugs [DOI]
  22. 22 Molecular surface electrostatic potentials of anticonvulsant drugs [DOI]
  23. 23 Advanced inorganic chemistry [DOI]

Cited by 0

No indexed citations yet.

Related research

Article metrics

Real usage data collected on this platform.

18

Page views

0

PDF downloads

2

Outbound clicks

0

Citations

Views over time

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

Traffic sources

Referring site, by host.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.