New Mononuclear and Binuclear Cu(II), Co(II), Ni(II), and Zn(II) Thiosemicarbazone Complexes with Potential Biological Activity: Antimicrobial and Molecular Docking Study - PubMed (original) (raw)

New Mononuclear and Binuclear Cu(II), Co(II), Ni(II), and Zn(II) Thiosemicarbazone Complexes with Potential Biological Activity: Antimicrobial and Molecular Docking Study

Ahmed Gaber et al. Molecules. 2021.

Abstract

Herein, we report the synthesis of eight new mononuclear and binuclear Co2+, Ni2+, Cu2+, and Zn2+ methoxy thiosemicarbazone (MTSC) complexes aiming at obtaining thiosemicarbazone complex with potent biological activity. The structure of the MTSC ligand and its metal complexes was fully characterized by elemental analysis, spectroscopic techniques (NMR, FTIR, UV-Vis), molar conductivity, thermogravimetric analysis (TG), and thermal differential analysis (DrTGA). The spectral and analytical data revealed that the obtained thiosemicarbazone-metal complexes have octahedral geometry around the metal center, except for the Zn2+-thiosemicarbazone complexes, which showed a tetrahedral geometry. The antibacterial and antifungal activities of the MTSC ligand and its (Co2+, Ni2+, Cu2+, and Zn2+) metal complexes were also investigated. Interestingly, the antibacterial activity of MTSC- metal complexes against examined bacteria was higher than that of the MTSC alone, which indicates that metal complexation improved the antibacterial activity of the parent ligand. Among different metal complexes, the MTSC- mono- and binuclear Cu2+ complexes showed significant antibacterial activity against Bacillus subtilis and Proteus vulgaris, better than that of the standard gentamycin drug. The in silico molecular docking study has revealed that the MTSC ligand could be a potential inhibitor for the oxidoreductase protein.

Keywords: antimicrobial; metal complexes; metallodrugs; methoxy thiosemicarbazone; molecular docking; transition metals.

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Conflict of interest statement

The authors declare that there is no conflict of interest regarding the publication of this paper.

Figures

Scheme 1

Scheme 1

Structures of thiosemicarbazone in thione-thiol tautomerism.

Figure 1

Figure 1

Reagents and conditions for the synthesis of the methoxy thiosemicarbazone (MTSC) ligand (7).

Figure 2

Figure 2

Proposed structures of 1:1 MTSC complexes (8, 10, 12, 14).

Figure 3

Figure 3

Proposed structures of 1:2 MTSC complexes (9, 11, 13, 15).

Figure 4

Figure 4

The 3D molecular docking of MTSC ligand against 3hb5-oxidoreductase protein (A) and speckle-type POZ protein (SPOP) protein binding (B).

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