DFT and Spectroscopy Studies of Zr (IV) Complexes Incorporating Amino Acids, 8-Hydroxyquinoline, and their Biological Activity
DOI:
https://doi.org/10.14738/aivp.104.12837Keywords:
Zirconium(IV) , amino acid , Density functional theory, antimicrobial.Abstract
The complexation of 8-hydroxyquinoline(HQ) and amino acids with zirconium(IV) chloride has been studied in aqueous solutions using UV/visible absorption, FT-IR spectroscopy accompanied by Density functional theory (DFT) calculations, Also they were characterized using elemental analysis, tandem mass spectrometry and X-ray powder diffraction (PXRD). Amino acids used in the study were (phal) phenylalanine, (His) Histidine, and (Try) Tryptophan as secondary ligands [Zr(HQ)(phal)]Cl2 (C1), [Zr(HQ)(His)]Cl2(C2), [Zr(HQ)(Try)]Cl2 (C3). Density Functional Theory (DFT) calculations have been carried out to investigate the e geometry of the coordination complex using the Gaussian 09 program. The molecular geometry was obtained from optimized using Density Functional Theory by using advanced calculations, CAM-Becke’s three parameters, Lee, Yang, and Parr approximation (DFT/CAM-B3LYP) method with the DGTZYP basis sets in the ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, and bond angles), and vibrational assignments of the title compounds have been calculated theoretically. Moreover, the new complexes were tested against the selected species of antibacterial types Staphylococcus-aureus , Streptococcus spp., Escherichia coli, Klebsiella spp., Psuedomones spp., and Protues spp.). The result revealed that the new compounds showed good efficacy at high concentrations towards the growth inhibition of the selected pathogenic microorganism.
References
C.W. Tang, S.A. Van Slyke, Appl. Phys. Lett. 51 (1987) 913.
W.E. Ohnesorge, L.B. Rogers, Spectrochim. Acta 15 (1959) 27.
J.A. Bishop, Anal. Chim. Acta 63 (1973) 305.
F.E. Lytle, D.R. Storey, M.E. Juricich, Spectrochim. Acta 29A (1973) 1357.
V. Ravindran, M.R. Stevens, B.N. Badriyha, M. Pirbazari, AIChE J. 45 (1999)113.
Narayanan J., Hernández, J. G., Aguilar, C., A., Morales, M., S. Rodriguez, D., Susana, C., Gallegos, Glutamine chelation governs the selective inhibition of Staphylococcus aureus and Salmonella typhi growth by cis-dichloro-bis(8-quinolinolato)zirconium(IV): Theory and experiment. European Journal of Pharmaceutical Sciences, 2020, 151, 105427.
Neelima Mishra, Kavitan Poonia, Dinesh Kuma. An overview of biological aspects of Schiff base metal complexes, International Journal of Advancements in Research & Technology 2013; 2(8):52-66.
Price C, Elsegood MRJ, Clegg W, Houlton A. Directed metallation of adenine-N3via nucleobase–ligand conjugation, Journal of the Chemical Society, Chemical
Communications 1995; 22:2285-2286.
Nath M, Saini PK, Kumar A. New di- and triorganotin (IV) complexes of tripodal Schiff base ligand containing three imidazole arms: Synthesis, structural characterization, biological activity and thermal studies. Journal of Organometallic Chem 2010; 625:1353-1362.
Cheng L, Tang J, Luo H, Jin X, Dai F, Yang J et al. Antioxidant and antiproliferative activities of hydroxylsubstituted Schiff bases, Bioorg. Med. Chem. Lett 2010; 20:2417-2420.
L. Bădulescu, curs de Biochimie horticolă, București (2010).
R.P. Bhamaria, R.A. Bellare and C.V. Dellwala, J.Exp.Biol.,1968 ,6,62.
Thakur GA, Manzoor MS,Acta pol pham,2006, 63, 95.
Perrin D.D., Agarwal R.P., Metal ions in biological systems. Ed. Sigel H.C., Vol. 2, p. 167, Marcel Dekker, New York, 1973.
Saxena VK, Gupta M, Srivastava MN., Synthesis and Characterization of Complexes of Copper(II), Nickel(II), Cobalt(II) and Zinc(II) with Histidine and Glycine or Alanine, Synth React Inorg Met Org Chem. 1996; 26: 1661-1676.
Qin S, Xing K, Jiang J-H, Xu L-H, Li W-J. Biodiversity, bioactive natural products and biotechnological potential of plant-associated endophytic actinobacteria. Appl. Microbiol. Biotechnol., 2011, 89, 457–473.
Ibrahim, O.B.; Mohamed, M.A.; Refat, M.S. Nano Sized Schiff Base Complexes with Mn(II), Co(II), Cu(II), Ni(II) and Zn(II) Metals: Synthesis, Spectroscopic and Medicinal Studies. Can. Chem. Trans. 2014, 2, 108–121.
Singh H. L. and Singh, J. Synthesis of New Zirconium (IV) Complexes with
Amino Acid Schiff Bases: Spectral, Molecular Modelling, and Fluorescence Studies. International Journal of Inorganic Chemistry. 2013, 1–10.
Morrow, M.E.; Berry, C.W. Antimicrobial properties of topical anesthetic liquids containing lidocaine or benzocaine. Anesth. Prog. 1988, 35, 9–13.
Pratt JM, Inorganic Chemistry of Vitamin B Academic press, London. 1970.
N.K. Fayad, Taghreed H. Al-Noor and F.H Ghanim, Synthesis, characterization and anti-bacterial activity of mixed ligand complexes of some metals with 1-nitroso-2-naphthol and L-phenylalanine, Chemistry and Materials Research, Vol 2, 2012 , No.5, pp18-29.
Abokhater R. A., Ashoor S. E., Gadir S.A., Shapan, M. A., An investigation and DFT study of Chromium (III) Complexes incorporating with amino acid and their biological activity, Special Issue for The 2nd Annual Conference on Theories and Applications of Basic and Biosciences,2018 , 680-687.
M. R. Mahmoud, A. M. Hamman ad S. A. Ibrahim, Z. Phys. Chem., vol. 203, 1984, pp. 265.
H. D. Burrows, A. Freitas, M. Silva, M. L. Ramos, L. L. G. Justino, S. M. Fonseca, M. M. Barsan, C. Brett, M. R. Silva, Synthesis, structure, spectral and electrochemical properties of chromium(III) tris-(8-hydroxy quinolinate), Dalton Trans., 2015, 44(25), pp. 1.
L. P. Nitha, R. Aswathy, N. E. Mathews, B. S. Kumari, and K. Mohanan, “Synthesis, spectroscopic characterisation, DNA cleavage, superoxidase dismutase activity and antibacterial properties of some transition metal complexes of a novel bidentate Schiff base derived from isatin and 2-aminopyrimidine,” Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy, vol. 118, pp. 154–161, 2014.
N. K. Singh and S. B. Singh, “Complexes of 1-isonicotinoyl- 4-benzoyl-3-thiosemicarbazide with manganese(II), iron(III), chromium(III), cobalt(II), nickel(II), copper(II) and zinc(II),” Transition Metal Chemistry, vol. 26, no. 4-5, pp. 487–495, 2001.
Y. Süzen, S. Metinoğlu & S.El-T. Ashoor “Synthesis of New Bis-bidendate N/O spiro-bino-spiro-Cyclotriphosphazenes: StructuralInvestigations and DFT Studies”, Phosphorus, Sulfur, and Silicon and the Related Elements, 2017, 192 (1), pp. 118-128.
F. A. Saad , Co-ordination Chemistry of Some First Row Transition Metal Complexes with Multi-dentate Ligand (1- benzoyl-3-(4-methylpyridin -2-yl) thiourea), Spectral, Electrochemical and X – ray Single Crystal Studies, Int. J. Electrochem. Sci., 2014, 9, 4761.
K. Eller, Coord. Chem. Rev. 126 (1993) 93.
M. R. Mahmoud, A. M. Hamman ad S. A. Ibrahim, Z. Phys. Chem., vol. 203, 1984, pp. 265.
H. D. Burrows, A. Freitas, M. Silva, M. L. Ramos, L. L. G. Justino, S. M. Fonseca, M. M. Barsan, C. Brett, M. R. Silva, Synthesis, structure, spectral and electrochemical properties of chromium(III) tris-(8-hydroxy quinolinate), Dalton Trans., 2015, 44(25), pp. 1.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2022 Rania Ahmad Abokhaterb, Shafya.A. Aldenfariac, Salem Eltuhami Ashoor, Suad Abdelgadir Abdelrhd
This work is licensed under a Creative Commons Attribution 4.0 International License.
