Fragmentation Study, Dual Anti-Bactericidal and Anti-Viral Effects and Molecular Docking of Cobalt(III) Complexes

Abstract

Considering our previous findings on the remarkable activity exhibited by cobalt(III) with 2-acetylpyridine-N(4)-R-thiosemicarbazone (Hatc-R) compounds against Mycobacterium tuberculosis, the present study aimed to explored new structure features of the complexes of the type [Co(atc--R)2]Cl, where R = methyl (Me, 1) or phenyl (Ph, 2) (13C NMR, high-resolution mass spectrometry, LC–MS/MS, fragmentation study) together with its antibacterial and antiviral biological activities. The minimal inhibitory and minimal bactericidal concentrations (MIC and MBC) were determined, as well as the antiviral potential of the complexes on chikungunya virus (CHIKV) infection in vitro and cell viability. [Co(atc-Ph)2]Cl revealed promising MIC and MBC values which ranged from 0.39 to 0.78 µg/mL in two strains tested and presented high potential against CHIKV by reducing viral replication by up to 80%. The results showed that the biological activity is strongly influenced by the peripheral substituent groups at the N(4) position of the atc-R1− ligands. In addition, molecular docking analysis was performed. The relative binding energy of the docked compound with five bacteria strains was found in the range of −3.45 and −9.55 kcal/mol. Thus, this work highlights the good potential of cobalt(III) complexes and provide support for future studies on this molecule aiming at its antibacterial and antiviral therapeutic application.

Insights into the role of the cobalt(III)-thiosemicarbazone complex as a potential inhibitor of the Chikungunya virus nsP4

“…Cobalt(III) is an endogenous metal, and therefore, the bioavailability of cobalt(III)-like compounds can be increased, as well as their biological properties, in therapeutic protocols for human diseases [ 31 , 60 ]. Considering the chemical versatility of the synthesis of TSC and the biological properties of cobalt(III)-like compounds, we previously analyzed complexes of the type [Co III (atc–R) 2 ]Cl which demonstrated interesting antibacterial and antiviral activities [ 33 ]. Here, we characterized the anti-CHIKV activity of the [Co III (L 1 ) 2 ]Cl, a Cobalt(III) coordination compound with the thiosemicarbazone ligand with promising antiviral proprieties.…”

“…We previously demonstrated that the treatment of CHIKV-infected cells with the cobalt(III)-conjugated thiosemicarbazone [Co III (L 1 ) 2 ]Cl (Fig. 1 ) reduced CHIKV infection, and cell viability was not affected compared to the treatment with its organic ligand [ 33 ]. In this work, [Co III (L 1 ) 2 ]Cl had its antiviral activity characterized using a recombinant CHIKV engineered to express the nanoluciferase reporter (CHIKV- nanoluc ) (Fig.…”

“…1 ). The products were characterized and purities evaluated [ 33 , 34 ]. The characterization of the compounds was previously certified by techniques such as 1H and 13C NMR, high-resolution mass spectrometry, LC–MS/MS and fragmentation study, and previously reported [ 34 ].…”

“…Considering our previous findings on the antibacterial action and preliminary anti-CHIKV activities of the complexes of the type [Co III (atc–R) 2 ]Cl (R = methyl, Me or phenyl, Ph), as well as the free ligands [ 33 ], here we further characterized the anti-CHIKV activity of the cobalt(III) coordination compound with the thiosemicarbazone ligand [Co III (L 1 ) 2 ]Cl (Fig. 1 ) and exploited its potential mode of action.…”

Metal complexes of thiosemicarbazones derived by 2-quinolones with Cu(I), Cu(II) and Ni(II); Identification by NMR, IR, ESI mass spectra and in silico approach as potential tools against SARS-CoV-2

“…They revealed promising MIC and MBC values which ranged from 0.39 to 0.78 μg/mL found in two tested strains and presented high potential against CHIKV by reducing viral replication up to 80%. In addition, the molecular docking analysis was performed whereas, the relative binding energy of the docked compound with five bacteria strains was found in the range of Ε = 3.45 and Ε = 9.55 kcal/mol [28] .…”