A new series of bioactive Mo(V)2O2S2-based thiosemicarbazone complexes: Solution and DFT studies, and antifungal and antioxidant activities

Diana Cebotari; Jordi Buils; Olga Garbuz; Greta Balan; Jérôme Marrot; Vincent Guérineau; David Touboul; Mohamed Haouas; Mireia Segado-Centelles; Carles Bo; Aurelian Gulea; Sébastien Floquet

doi:10.1016/j.jinorgbio.2023.112258

A new series of bioactive Mo^(V)₂O₂S₂-based thiosemicarbazone complexes: Solution and DFT studies, and antifungal and antioxidant activities

J Inorg Biochem. 2023 Aug:245:112258. doi: 10.1016/j.jinorgbio.2023.112258. Epub 2023 May 18.

Authors

Affiliations

¹ Institute Lavoisier de Versailles, CNRS UMR 8180, Univ. Versailles Saint Quentin en Yvelines, Université Paris-Saclay, 45 av. des Etats-Unis, 78035 Versailles cedex, France; State University of Moldova, 60 Alexei Mateevici str., MD-2009, Chisinau, Republic of Moldova.
² Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Av. Països Catalans 16, 43007 Tarragona, Spain; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Tarragona, Spain.
³ Institute of Zoology, 1 Academiei str., MD-2028, Chisinau, Republic of Moldova.
⁴ State University of Medicine and Pharmacy "Nicolae Testemiţanu", 165 Ştefan cel Mare and Sfânt Street, Chişinău MD-2004, Republic of Moldova.
⁵ Institute Lavoisier de Versailles, CNRS UMR 8180, Univ. Versailles Saint Quentin en Yvelines, Université Paris-Saclay, 45 av. des Etats-Unis, 78035 Versailles cedex, France.
⁶ Université Paris-Saclay, CNRS, Institut de Chimie des Substances Naturelles, UPR 2301, 91198 Gif-sur-Yvette, France.
⁷ Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Av. Països Catalans 16, 43007 Tarragona, Spain.
⁸ Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Av. Països Catalans 16, 43007 Tarragona, Spain. Electronic address: cbo@iciq.cat.
⁹ State University of Moldova, 60 Alexei Mateevici str., MD-2009, Chisinau, Republic of Moldova. Electronic address: gulea@usm.md.
¹⁰ Institute Lavoisier de Versailles, CNRS UMR 8180, Univ. Versailles Saint Quentin en Yvelines, Université Paris-Saclay, 45 av. des Etats-Unis, 78035 Versailles cedex, France. Electronic address: sebastien.floquet@uvsq.fr.

PMID: 37244168
DOI: 10.1016/j.jinorgbio.2023.112258

Abstract

This paper deals with the synthesis, characterization, and studies of biological properties of a series of 5 coordination compounds based on binuclear core [Mo^(V)₂O₂S₂]²⁺ with thiosemicarbazones ligands bearing different substituents on the R¹ position of the ligand. The complexes are first studied using MALDI-TOF mass spectrometry and NMR spectroscopy to determine their structures in solution in relation to single-crystal X-Ray diffraction data. In a second part, the antifungal and antioxidative activities are explored and the high potential of these coordination compounds compared to the uncoordinated ligands is demonstrated for these properties. Finally, DFT calculation provides important support to the solution studies by identifying the most stable isomers in each [Mo₂O₂S₂]²⁺/Ligand system, while the determination of HUMO and LUMO levels is performed to explain the antioxidative properties of these systems.

Keywords: Antifungal; Antioxidant; Cluster; Coordination complex; Molybdenum; Thiosemicarbazone.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Antifungal Agents / pharmacology
Antioxidants / pharmacology
Coordination Complexes* / chemistry
Coordination Complexes* / pharmacology
Crystallography, X-Ray
Ligands
Magnetic Resonance Spectroscopy
Thiosemicarbazones* / chemistry

Substances

Thiosemicarbazones
Antifungal Agents
Antioxidants
Ligands
Coordination Complexes