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Virtual screening of antibacterial compounds by similarity search of Enoyl-ACP reductase (FabI) inhibitors

Authors:

Asse Junior, Leonardo Rander  1  ; Kronenberger, Thales 2  ; Magalhaes Serafim, Mateus Sa  3 ; Sousa, Yamara Viana  4 ; Franco, Isabella Drumond  1 ; Valli, Marilia 5 ; Bolzani, Vanderlan da Silva  5  ; Monteiro, Gustavo Claro 5 ; Bruno Prates, Joao Lucas 5 ; Kroon, Erna Geessien  3 ; Fernandes Mota, Bruno Eduardo  4  ; Ferreira, Diego dos Santos  1 ; de Oliveira, Renata Barbosa 1  ; Maltarollo, Vinicius Goncalves 1

 

Abstract:

Aim: Antibiotic resistance is an alarming issue, as multidrug-resistant bacteria are growing worldwide, hence the decrease of therapeutic potential of available antibiotic arsenal. Among these bacteria, Staphylococcus aureus was pointed by the WHO in the pathogens list to be prioritized in drug development.

Methods: We report the use of chemical similarity models for the virtual screening of new antibacterial with structural similarity to known inhibitors of FabI. The potential inhibitors were experimentally evaluated for antibacterial activity and membrane disrupting capabilities.

Results & conclusion: These models led to the finding of four new compounds with antibacterial activity, one of which having antimicrobial activity already reported in the literature.

 

1   Departamento de Produtos Farmacêuticos, Faculdade de Farmácia, Universidade Federal de Minas Gerais (UFMG), Av. Antônio Carlos, 6627 – Pampulha, Belo Horizonte, MG, Brazil 31270-901

2   Department of Internal Medicine VIII, University Hospital of Tübingen, Otfried-Müller-Strasse 14, Tübingen, Germany, 72076

3   Departamento de Microbiologia, Instituto de Ciências Biológicas, UFMG, Av. Antônio Carlos, 6627 – Pampulha, Belo Horizonte, MG, Brazil 31270-901

4   Departamento de Análises Clínicas e Toxicológicas, Faculdade de Farmácia, UFMG, Av. Antônio Carlos, 6627 – Pampulha, Belo Horizonte, MG, Brazil 31270-901

5   Núcleo de Bioensaios, Biossíntese e Ecofisiologia de Produtos Naturais (NuBBE), Departamento de Química Orgânica, Instituto de Química, Universidade Estadual Paulista (UNESP), Araraquara, SP, Brazil 14800-060

 

Link to article:   https://www.future-science.com/doi/10.4155/fmc-2019-0158