Prediction of Binding Sites of Zinc Complex Using Experimental and Computational ModelingApproach


  • Fadhil Lafta Department of Chemistry, College of Science, University of Diyala, Iraq.
  • Faliah Hasen Ali Ministry of Science and Technology, Materials Research Directorate, Iraq.
  • Salah Aldin Jassim Department of Chemistry, College of Science, University of Diyala, Iraq.



Coordination sites, binding, complex, HOMO-LUMO gap, hartreefock.


The binding modes of a new zinc complex derived from 3-(5-bromo-2-hydroxybenzylideneamino)-2-(5-bromo-2-hydroxyphenyl)-2,3-dihydroquinazoline-4(1H)-one withdivalent zinc was studied using both experimental and computational chemistry. 1H NMR, IR, molar ratio and atomic absorption were used to predict the characterization of zinc complex. Hartree–Fock (HF) method  was selected to determine the HOMO-LUMO gap of several possibilities of binding sites to describe the more stable structure which reflects the more possible coordination sites of ligand to Zn+2 ion. Good matching between theoretical and experimental results was found which concluded the tetra dentate behavior of the ligand.


Tainer, J.; Roberts, V.: Getzoff,, E. , Protein metal-binding sites. CurrOpinBiotechnol. 3(4),pp:.378-87, 1992.

Leopold, N.; Chiş V.; Cozar .B.; Szabó, L.; Pîrnău, A. and Cozar, O., Raman, SERS and DFT investigations of two metal chelating Compounds. optoelectronics and advanced materials, 2(5), pp:278 – 283,2008.

Faiza, B.H.; Meriem, M.; Said, G. and Wassila, S., DFT Study of the Interaction of Cu(II), Zn(II), Sn(II) with Carbohydrates in Aqueous Solution, J. Chem. Chem. Eng. 8 , pp:1009-1017, 2014.

Tz. Mihaylov, N.; Trendafilova, I.; Kostova, I.; Georgieva and G. Bauer, DFT modeling and spectroscopic study of metal–ligand bonding in La(III) complex of coumarin-3-carboxylic acid, Chemical Physics. 327 , pp:209–219, 2006.

Gopalan‏, R., Concise Coordination Chemistry, Vikas publishing house, India, p142. 2009.

Majumdar, A. K., N-Benzoylphenylhydroxylamine and Its Analogues, pergamon press Ltd,Oxford, 2011.

Imtiaz, I., Spectroscopic Analysis of Metal Complexes, first edition, north west university press, USA,p6,2007.

Gurdeep R., Advanced Inorganic Chemistry, Vollume II, 12th ed. Goel publishing house, India, p65, 2010.

Dwyer F. and Mellor D., Chelating Agents and Metal Chelates,Academic press, New York, p44,1964.

Fadhil, L. F.; Maryam, Z.; Mohammad, J.P.; Chung, Y. L.; Nazia A.; Hapipah M. A.; Noraini, A.; Nura S.G.; Mahmood A. A., Synthesis, Characterization, and Anticancer Activity of New Quinazoline Derivatives against MCF-7 Cells. The Scientific World Journal. Article ID 212096, 15,2014.

Nura, S.G.; Laila, Musalam, H.M.; Mahmood, A.A.; Shayma, A.S. Synthesis, spectral characterization and biological activity of Zn(II) complex with 20-[1-(2- hydroxyphenyl)ethylidene]benzenesulfanohydrazide. Arabian Journal of Chemistry,2012.

Ngui, K.N.; Kong, M.L.; Chee, S.R.., Synthesis, structure studies and electrochemistry of molybdenum(VI) Schiff base complexes in the presence of different donor solvent molecules. Polyhedron 30, 2922–2932, 2011.

Olcay, B. and Hakan, B., Synthesis of Schiff and Mannich Bases of Isatin Derivatives with 4-Amino-4,5-Dihydro-1H-1,2,4-Triazole-5-Ones.Molecules.13,pp2126-2135, 2008.

Maryam Z.; Fadhil, L.F.; Mohammad J.P.; Chung, Y.L.; Maryam, H.Mohadeseh, H.; Behnam, K.N.; Abdul, M.; Hapipah, M.A. and Mahmood A. A, Synthesis, characterization and apoptotic activity of quinazolinone Schiff base derivatives toward MCF-7 cells via intrinsic and extrinsic apoptosis pathways. Scientific reports.25. doi: 10.1038/srep11544., 2015.

Donald L. Pavia, Gary M. Lampman, George S. Kriz, James A. Vyvyan, Introduction to spectroscopy, 4th edition, p350, books cole, USA, 2009.

Methaq S., Some Transition Metal Complexes With New Schiff Base Ligand Hexadentate,ActaChim. Pharm. Indica:3(2),140-148, 2013.

Kavitha C., Sarath M. and Sarasuathi K., spectrophotometric determination of copper as copper piperazine, Intr. Letters of chemistry physics and astronomy, 8(3), : 205-209, 2013.

Hadi H. and Nehad K., determination of Iburpfcn in aqueous solutions and pharmaceutical preparations by UV- Visible spectrophotometric, J. of Al Nahrinuniv., 18(2),pp: 1-9, 2015.




How to Cite

F. Lafta, F. H. Ali, and S. A. Jassim, “Prediction of Binding Sites of Zinc Complex Using Experimental and Computational ModelingApproach”, MJS, vol. 27, no. 4, Feb. 2017.



Chemical Science