In this work four vanadium complexes (compounds 1, 2, 3 and 4) and one molybdenum complex (compound 5) with hydrazone ligands derived from pyridoxal were synthesized and characterized. All compounds are mononuclear species, two of them (compounds 3 and 5) are dioxide complexes and the other three (compounds 1, 2 and 4) monoxide complexes. The vanadium atom of the compound 3 is five-coordinated and all the other compounds have a six coordinated environment polyhedron. The poses for the potential intercalation of the compounds 2 and 3 with DNA were obtained by using AutoDock software. Optimizations were also performed at PM6-D3H4 semi-empirical level whereas the study of the nature of the interaction was carried out by means of the Energy Decomposition Analysis and the Non-Covalent Interaction index by using in both cases Density Functional Theory computations. The cytotoxicity in lung cancer cells (A549 cell line) of all the compounds was also evaluated. After 24 h of treatment, vanadium complexes showed high values of IC50, between 419.93 ± 22.58 and 685.88 ± 46.55 μM. After 48 h, the results showed that the compound 3 had the lowest IC50 value, 65.32 ± 9.95 μM, and the compound 2 the highest value, 375.28 ± 32.09 μM. The molybdenum complex showed the lowest IC50 value at 48 h (11.22 ± 1.34 μM). The toxicity of the compounds 3, 4 and 5 was tested in vivo, using zebrafish model, and the molybdenum complex showed higher toxic effects than the studied vanadium complexes.

BioISI Biosystems and Integrative Sciences Institute Faculdade de Ciências Universidade de Lisboa 1749 016 Lisboa Portugal

Departamento de Química Inorgánica Instituto de Síntesis Química y Catálisis Homogénea CSIC Universidad de Zaragoza c Pedro Cerbuna 12 50009 Zaragoza Spain; ARAID Foundation Zaragoza Spain; BioISI Biosystems and Integrative Sciences Institute Faculdade de Ciências Universidade de Lisboa 1749 016 Lisboa Portugal

Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences Flemingovo nám 2 16610 Prague 6 Czech Republic

Universidade da Coruña Grupo NanoToxGen Centro de Investigacións Científicas Avanzadas Departamento de Biología Facultade de Ciencias Campus A Zapateira s n 15071 A Coruña Spain

Universidade da Coruña Grupo NanoToxGen Centro de Investigacións Científicas Avanzadas Departamento de Química Facultade de Ciencias Campus de A Coruña 15071A Coruña Spain

Universidade da Coruña Grupo NEUROVER Centro de Investigacións Científicas Avanzadas Departamento de Biología Facultade de Ciencias Campus A Zapateira s n 15071 A Coruña Spain

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