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

Author(s):Show less -

Fernandes, Laisa de P. ^[1] ; Silva, Julia M. B. ^[2] ; Martins, Daniel O. S. ^[2] ; Santiago, Mariana B. ^[2] ; Martins, Carlos H. G. ^[2] ; Jardim, Ana C. G. ^[2] ; Oliveira, Guedmiller S. ^[1] ; Pivatto, Marcos ^[1] ; Souza, Rafael A. C. ^[1] ; Franca, Eduardo de F. ^[3] ; Deflon, Victor M. ^[4] ; Machado, Antonio E. H. ^{[5, 6]} ; Oliveira, Carolina G. ^[1]

Affiliation

^[1] Univ Fed Uberlandia, Inst Quim, BR-38400902 Uberlandia, MG - Brazil

^[2] Univ Fed Uberlandia, Inst Ciencias Biomed, BR-38408100 Uberlandia, MG - Brazil

^[3] Univ Fed Uberlandia, Inst Quim, Lab Cristalog & Quim Computac, UFU, BR-38408100 Uberlandia, MG - Brazil

^[4] Univ Sao Paulo, Inst Quim Sao Carlos, BR-13566590 Sao Carlos, SP - Brazil

^[5] Univ Fed Uberlandia, Inst Quim, Lab Fotoquim & Ciencias Mat, BR-38400902 Uberlandia, MG - Brazil

^[6] Univ Fed Catalao, Programa Posgrad Ciencias Exatas & Tecnol, Unidade Acad Especial Fis, BR-75705220 Catalao, Go - Brazil

• Document type: Journal article
• Source: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; v. 21, n. 21 NOV 2020.
• Web of Science Citations: 1

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) (C-13 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 mu g/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. (AU)

• FAPESP's process: 11/16380-1 - Au, Re and Tc thiosemicarbazones complexes of interest in the development pharmaceuticals or radiopharmaceuticals for diagnostic or therapy
• Grantee: Pedro Ivo da Silva Maia
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 09/54011-8 - Acquisition of a single-crystal X-ray diffractometer for the structural analysis of small molecules and proteins
• Grantee: Victor Marcelo Deflon
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 13/14957-5 - Research potential against tuberculosis of a new class of furoxan compounds and nanostructured compounds of the ruthenium(II) and copper (II)
• Grantee: Fernando Rogério Pavan
• Support Opportunities: Research Grants - Young Investigators Grants