DFT calculations, in vitro antifungal activity, genotoxic effects and acute toxicity of the [Zn(phen)2(cnge)(H2O)](NO3)2?H2O complex

J.J. MARTÍNEZ MEDINA; C.A. TORRES; W. S. ALEGRE; C.A. FRANCA; L.L. LÓPEZ TÉVEZ; E.G. FERRER; N.B. OKULIK; P. A. M. WILLIAMS

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 1100 p. 366 - 375

0022-2860

Calculations based on density functional methods were carried out for the [Zn(phen)2(cnge)(H2O)](-NO3)2$H2O complex taking into account the presence of two different conformers for the cyanoguanidine ligand. The calculated geometrical parameters and the vibrational IR and Raman spectra were inagreement with the experimental data. On the other hand, the activities of the complex, the ligands and the metal against fungal strains have been measured. The complexation increased the antifungal activity of the metal and the ligand cyanoguanidine, and slightly decreased the antifungal activity of the ligand1,10-phenanthroline against Candida albicans, C. albicans ATCC 10231 and Candida krusei (not against the others strains of Candida). The ligand 1,10-phenanthroline and the zinc complex showed in some cases higher activity than the common antifungal drug fluconazole. The complexation also increased the postantifungal effect in the tested strains, except for Candida parapsilosis, even with a better efficiency than those of some conventional antifungal agents. Antifungal studies were coupled with safety evaluations using the Artemia salina and the Ames tests. The zinc complex behaved as a non-mutagenic and nontoxiccompound at the tested concentrations. Moreover, the zinc complex could be safer than the ligand when used as an antifungal agent. Therefore, the interaction of zinc(II) with N-containing ligands may provide a promising strategy for the development of novel and more secure drugs with antifungal activity.